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An infrared and raman vibrational spectroscopic study of metal(II) halide aniline complexes","created_at":"2021-10-02T11:05:02.774-07:00","url":"https://www.academia.edu/54888184/Solid_state_vibrational_spectroscopy_Part_11_An_infrared_and_raman_vibrational_spectroscopic_study_of_metal_II_halide_aniline_complexes?f_ri=645605","dom_id":"work_54888184","summary":null,"downloadable_attachments":[{"id":71030237,"asset_id":54888184,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":12564197,"first_name":"Sevim","last_name":"Akyuz","domain_name":"iku","page_name":"SevimAkyuz","display_name":"Sevim Akyuz","profile_url":"https://iku.academia.edu/SevimAkyuz?f_ri=645605","photo":"https://0.academia-photos.com/12564197/61890692/50174423/s65_sevim.akyuz.png"}],"research_interests":[{"id":15923,"name":"Vibrational Spectroscopy","url":"https://www.academia.edu/Documents/in/Vibrational_Spectroscopy?f_ri=645605","nofollow":false},{"id":335361,"name":"Infrared","url":"https://www.academia.edu/Documents/in/Infrared?f_ri=645605","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false},{"id":1724844,"name":"Molecular Structure","url":"https://www.academia.edu/Documents/in/Molecular_Structure?f_ri=645605","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_79996827" data-work_id="79996827" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/79996827/Mechanisms_of_Organocatalytic_Amidation_and_Trans_Esterification_of_Aromatic_Esters_As_a_Model_for_the_Depolymerization_of_Poly_ethylene_Terephthalate">Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/79996827" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="9548d613dce42a93d642162f292220db" rel="nofollow" data-download="{"attachment_id":86524978,"asset_id":79996827,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/86524978/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="167991499" href="https://glasgow.academia.edu/JuliaRice">Julia Rice</a><script data-card-contents-for-user="167991499" type="text/json">{"id":167991499,"first_name":"Julia","last_name":"Rice","domain_name":"glasgow","page_name":"JuliaRice","display_name":"Julia Rice","profile_url":"https://glasgow.academia.edu/JuliaRice?f_ri=645605","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_79996827 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="79996827"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 79996827, container: ".js-paper-rank-work_79996827", }); 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The different properties observed at these new material characterizations, obtained by means of cyclic voltammetry on graphite, are in agreement with theoretical interpretation presented for each reaction mechanisms, which involves the different radical cation coupling and formation of aromatic polyethers with free carboxyl groups, characterized by FTIR spectrometry and electrochemical tests. The computational chemistry analysis of the radical cations spin densities and partial atomic charges variation during the monomer oxidations, indicates the most probably reactive sites for their coupling, allowing the proposition of HPA electropolymerization mechanisms. The poly(2-HPA) had the largest yield in the electropolymerization reaction and the low...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/71004027" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="214401869" href="https://independent.academia.edu/LucianoPereiraRodrigues">Luciano Pereira Rodrigues</a><script data-card-contents-for-user="214401869" type="text/json">{"id":214401869,"first_name":"Luciano","last_name":"Pereira Rodrigues","domain_name":"independent","page_name":"LucianoPereiraRodrigues","display_name":"Luciano Pereira Rodrigues","profile_url":"https://independent.academia.edu/LucianoPereiraRodrigues?f_ri=645605","photo":"https://0.academia-photos.com/214401869/73104121/61580100/s65_luciano.pereira_rodrigues.png"}</script></span></span><span class="u-displayInlineBlock InlineList-item-text"> and <span class="u-textDecorationUnderline u-clickable InlineList-item-text js-work-more-authors-71004027">+1</span><div class="hidden js-additional-users-71004027"><div><span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a href="https://independent.academia.edu/Odon%C3%ADrioAbrah%C3%A3oJr">Odonírio Abrahão Jr.</a></span></div></div></span><script>(function(){ var popoverSettings = { el: $('.js-work-more-authors-71004027'), placement: 'bottom', hide_delay: 200, html: true, content: function(){ return $('.js-additional-users-71004027').html(); 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The different properties observed at these new material characterizations, obtained by means of cyclic voltammetry on graphite, are in agreement with theoretical interpretation presented for each reaction mechanisms, which involves the different radical cation coupling and formation of aromatic polyethers with free carboxyl groups, characterized by FTIR spectrometry and electrochemical tests. The computational chemistry analysis of the radical cations spin densities and partial atomic charges variation during the monomer oxidations, indicates the most probably reactive sites for their coupling, allowing the proposition of HPA electropolymerization mechanisms. The poly(2-HPA) had the largest yield in the electropolymerization reaction and the low...","downloadable_attachments":[],"ordered_authors":[{"id":214401869,"first_name":"Luciano","last_name":"Pereira Rodrigues","domain_name":"independent","page_name":"LucianoPereiraRodrigues","display_name":"Luciano Pereira Rodrigues","profile_url":"https://independent.academia.edu/LucianoPereiraRodrigues?f_ri=645605","photo":"https://0.academia-photos.com/214401869/73104121/61580100/s65_luciano.pereira_rodrigues.png"},{"id":32123072,"first_name":"Odonírio","last_name":"Abrahão Jr.","domain_name":"independent","page_name":"OdonírioAbrahãoJr","display_name":"Odonírio Abrahão Jr.","profile_url":"https://independent.academia.edu/Odon%C3%ADrioAbrah%C3%A3oJr?f_ri=645605","photo":"https://0.academia-photos.com/32123072/10798677/12052951/s65_odon_rio.abrah_o_jr..jpg"}],"research_interests":[{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false},{"id":1724844,"name":"Molecular Structure","url":"https://www.academia.edu/Documents/in/Molecular_Structure?f_ri=645605","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_63982890 coauthored" data-work_id="63982890" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/63982890/Effect_of_substituents_and_structural_modification_on_conformational_equilibrium_in_bis_quinolizidine_system">Effect of substituents and structural modification on conformational equilibrium in bis-quinolizidine system</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">ABSTRACT On the basis of literature interpretation of 13C NMR and 1H NMR spectra of bis-quinolizidine alkaloids, the values of free enthalpy ΔG of conformational equilibria of those compounds were calculated. The results were analysed... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_63982890" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">ABSTRACT On the basis of literature interpretation of 13C NMR and 1H NMR spectra of bis-quinolizidine alkaloids, the values of free enthalpy ΔG of conformational equilibria of those compounds were calculated. The results were analysed together with the X-ray and DFT data to discuss the effects of different substituents attached to the sparteine system in various positions as well as the effects of structural modifications on conformational equilibria. The measure of the effect was expressed by ΔΔG value, defined as the difference in ΔG of the compound under consideration and its parent compound without a given substituent.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/63982890" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="203449305" href="https://independent.academia.edu/TBrukwicki">Tadeusz Brukwicki</a><script data-card-contents-for-user="203449305" type="text/json">{"id":203449305,"first_name":"Tadeusz","last_name":"Brukwicki","domain_name":"independent","page_name":"TBrukwicki","display_name":"Tadeusz Brukwicki","profile_url":"https://independent.academia.edu/TBrukwicki?f_ri=645605","photo":"/images/s65_no_pic.png"}</script></span></span><span class="u-displayInlineBlock InlineList-item-text"> and <span class="u-textDecorationUnderline u-clickable InlineList-item-text js-work-more-authors-63982890">+1</span><div class="hidden js-additional-users-63982890"><div><span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a href="https://independent.academia.edu/WaleriaWysocka">Waleria Wysocka</a></span></div></div></span><script>(function(){ var popoverSettings = { el: $('.js-work-more-authors-63982890'), placement: 'bottom', hide_delay: 200, html: true, content: function(){ return $('.js-additional-users-63982890').html(); } } new HoverPopover(popoverSettings); })();</script></li><li class="js-paper-rank-work_63982890 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="63982890"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 63982890, container: ".js-paper-rank-work_63982890", }); });</script></li><li class="js-percentile-work_63982890 InlineList-item InlineList-item--bordered hidden u-tcGrayDark"><span class="percentile-widget hidden"><span class="u-mr2x percentile-widget" style="display: none">•</span><span class="u-mr2x work-percentile"></span></span><script>$(function () { var workId = 63982890; window.Academia.workPercentilesFetcher.queue(workId, function (percentileText) { var container = $(".js-percentile-work_63982890"); container.find('.work-percentile').text(percentileText.charAt(0).toUpperCase() + percentileText.slice(1)); container.find('.percentile-widget').show(); container.find('.percentile-widget').removeClass('hidden'); }); });</script></li><li class="js-view-count-work_63982890 InlineList-item InlineList-item--bordered hidden"><div><span><span class="js-view-count view-count u-mr2x" data-work-id="63982890"><i class="fa fa-spinner fa-spin"></i></span><script>$(function () { var workId = 63982890; window.Academia.workViewCountsFetcher.queue(workId, function (count) { var description = window.$h.commaizeInt(count) + " " + window.$h.pluralize(count, 'View'); $(".js-view-count[data-work-id=63982890]").text(description); $(".js-view-count-work_63982890").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_63982890").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="63982890"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">3</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="92574" href="https://www.academia.edu/Documents/in/DFT">DFT</a>, <script data-card-contents-for-ri="92574" type="text/json">{"id":92574,"name":"DFT","url":"https://www.academia.edu/Documents/in/DFT?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a>, <script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="1724844" href="https://www.academia.edu/Documents/in/Molecular_Structure">Molecular Structure</a><script data-card-contents-for-ri="1724844" type="text/json">{"id":1724844,"name":"Molecular Structure","url":"https://www.academia.edu/Documents/in/Molecular_Structure?f_ri=645605","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=63982890]'), work: {"id":63982890,"title":"Effect of substituents and structural modification on conformational equilibrium in bis-quinolizidine system","created_at":"2021-12-13T11:31:46.482-08:00","url":"https://www.academia.edu/63982890/Effect_of_substituents_and_structural_modification_on_conformational_equilibrium_in_bis_quinolizidine_system?f_ri=645605","dom_id":"work_63982890","summary":"ABSTRACT On the basis of literature interpretation of 13C NMR and 1H NMR spectra of bis-quinolizidine alkaloids, the values of free enthalpy ΔG of conformational equilibria of those compounds were calculated. The results were analysed together with the X-ray and DFT data to discuss the effects of different substituents attached to the sparteine system in various positions as well as the effects of structural modifications on conformational equilibria. The measure of the effect was expressed by ΔΔG value, defined as the difference in ΔG of the compound under consideration and its parent compound without a given substituent.","downloadable_attachments":[],"ordered_authors":[{"id":203449305,"first_name":"Tadeusz","last_name":"Brukwicki","domain_name":"independent","page_name":"TBrukwicki","display_name":"Tadeusz Brukwicki","profile_url":"https://independent.academia.edu/TBrukwicki?f_ri=645605","photo":"/images/s65_no_pic.png"},{"id":212261163,"first_name":"Waleria","last_name":"Wysocka","domain_name":"independent","page_name":"WaleriaWysocka","display_name":"Waleria Wysocka","profile_url":"https://independent.academia.edu/WaleriaWysocka?f_ri=645605","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":92574,"name":"DFT","url":"https://www.academia.edu/Documents/in/DFT?f_ri=645605","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false},{"id":1724844,"name":"Molecular Structure","url":"https://www.academia.edu/Documents/in/Molecular_Structure?f_ri=645605","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_60539540" data-work_id="60539540" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/60539540/Coherent_control_with_qudit_photon_states">Coherent control with qudit photon states</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">In this paper the two-photon absorption by a molecule is studied when photons are prepared in a high-dimension entangled state. The light field is prepared in a spatial two-photon qudit state and its interaction with a molecule shows new... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_60539540" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">In this paper the two-photon absorption by a molecule is studied when photons are prepared in a high-dimension entangled state. The light field is prepared in a spatial two-photon qudit state and its interaction with a molecule shows new interference effects observed in the calculated absorption cross-section. Oscillations in the absorption cross-section demonstrate its dependence on the path phases of the two-qudit state. The two-photon absorption cross-section is dependent on the dimension of the two-qudit photonic state.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/60539540" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="784dabbacb73922902ebc136e8c20350" rel="nofollow" data-download="{"attachment_id":73940097,"asset_id":60539540,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/73940097/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="14620518" href="https://independent.academia.edu/RodriguesIvanildo">Ivanildo Rodrigues</a><script data-card-contents-for-user="14620518" type="text/json">{"id":14620518,"first_name":"Ivanildo","last_name":"Rodrigues","domain_name":"independent","page_name":"RodriguesIvanildo","display_name":"Ivanildo Rodrigues","profile_url":"https://independent.academia.edu/RodriguesIvanildo?f_ri=645605","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_60539540 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="60539540"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 60539540, container: ".js-paper-rank-work_60539540", }); 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$(".js-view-count[data-work-id=60539540]").text(description); $(".js-view-count-work_60539540").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_60539540").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="60539540"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">2</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="263152" href="https://www.academia.edu/Documents/in/Optical_physics">Optical physics</a>, <script data-card-contents-for-ri="263152" type="text/json">{"id":263152,"name":"Optical physics","url":"https://www.academia.edu/Documents/in/Optical_physics?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=60539540]'), work: {"id":60539540,"title":"Coherent control with qudit photon states","created_at":"2021-10-31T05:46:28.545-07:00","url":"https://www.academia.edu/60539540/Coherent_control_with_qudit_photon_states?f_ri=645605","dom_id":"work_60539540","summary":"In this paper the two-photon absorption by a molecule is studied when photons are prepared in a high-dimension entangled state. The light field is prepared in a spatial two-photon qudit state and its interaction with a molecule shows new interference effects observed in the calculated absorption cross-section. Oscillations in the absorption cross-section demonstrate its dependence on the path phases of the two-qudit state. The two-photon absorption cross-section is dependent on the dimension of the two-qudit photonic state.","downloadable_attachments":[{"id":73940097,"asset_id":60539540,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":14620518,"first_name":"Ivanildo","last_name":"Rodrigues","domain_name":"independent","page_name":"RodriguesIvanildo","display_name":"Ivanildo Rodrigues","profile_url":"https://independent.academia.edu/RodriguesIvanildo?f_ri=645605","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":263152,"name":"Optical physics","url":"https://www.academia.edu/Documents/in/Optical_physics?f_ri=645605","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_50265552" data-work_id="50265552" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/50265552/Photophysical_Properties_of_Supported_Dyes_Quantum_Yield_Calculations_in_Scattering_Media">Photophysical Properties of Supported Dyes. Quantum Yield Calculations in Scattering Media</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/50265552" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="92454e3323095599eb8c94a50b94df2b" rel="nofollow" data-download="{"attachment_id":68316498,"asset_id":50265552,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/68316498/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="33203874" href="https://independent.academia.edu/MLagorio">M. 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class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Calculations were done by applying the B3LYP/6-31++G(d) method on the zwitterionic L-diglycine and L-dialanine to study the solvent effects on their structures and vibrational features. Three models of solvation (implicit, explicit, and... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_78211482" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Calculations were done by applying the B3LYP/6-31++G(d) method on the zwitterionic L-diglycine and L-dialanine to study the solvent effects on their structures and vibrational features. Three models of solvation (implicit, explicit, and explicit in implicit) were used and the subsequent resulting values compared. Even though both dipeptides surrounded by 12 water molecules seem sufficient to stabilize their zwitterionic characters, notably to avoid the proton transfer between the backbone (N t H[Formula: see text], COO (-)) groups, the hybrid model of solvation (explicit in implicit noted 12W/Continuum) appears to be in better agreement with available IR and Raman experiments than explicit and implicit models. The harmonic vibrational modes derived from geometry optimization of L-diglycine and L-dialanine in 12W/Continuum, agree with the available IR and Raman experimental values within 1 % for L-diglycine and 2 % for L-dialanine, and they appear more accurate than those found using the explicit model (12W). Graphical Abstract DFT/6-31++G∗ Optimized structures of L-diglycine (top) and L-dialanine (bottom) surrounded by 12 water molecules all embedded in a continuum.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/78211482" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="59370181" href="https://univ-bangui.academia.edu/JKOYAMBO">Jonathan KOYAMBO</a><script data-card-contents-for-user="59370181" type="text/json">{"id":59370181,"first_name":"Jonathan","last_name":"KOYAMBO","domain_name":"univ-bangui","page_name":"JKOYAMBO","display_name":"Jonathan KOYAMBO","profile_url":"https://univ-bangui.academia.edu/JKOYAMBO?f_ri=645605","photo":"https://0.academia-photos.com/59370181/17498723/17572243/s65_jonathan.koyambo.jpg"}</script></span></span></li><li class="js-paper-rank-work_78211482 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="78211482"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 78211482, container: ".js-paper-rank-work_78211482", }); 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Three models of solvation (implicit, explicit, and explicit in implicit) were used and the subsequent resulting values compared. Even though both dipeptides surrounded by 12 water molecules seem sufficient to stabilize their zwitterionic characters, notably to avoid the proton transfer between the backbone (N t H[Formula: see text], COO (-)) groups, the hybrid model of solvation (explicit in implicit noted 12W/Continuum) appears to be in better agreement with available IR and Raman experiments than explicit and implicit models. The harmonic vibrational modes derived from geometry optimization of L-diglycine and L-dialanine in 12W/Continuum, agree with the available IR and Raman experimental values within 1 % for L-diglycine and 2 % for L-dialanine, and they appear more accurate than those found using the explicit model (12W). Graphical Abstract DFT/6-31++G∗ Optimized structures of L-diglycine (top) and L-dialanine (bottom) surrounded by 12 water molecules all embedded in a continuum.","downloadable_attachments":[],"ordered_authors":[{"id":59370181,"first_name":"Jonathan","last_name":"KOYAMBO","domain_name":"univ-bangui","page_name":"JKOYAMBO","display_name":"Jonathan KOYAMBO","profile_url":"https://univ-bangui.academia.edu/JKOYAMBO?f_ri=645605","photo":"https://0.academia-photos.com/59370181/17498723/17572243/s65_jonathan.koyambo.jpg"}],"research_interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=645605","nofollow":false},{"id":2215,"name":"Water","url":"https://www.academia.edu/Documents/in/Water?f_ri=645605","nofollow":false},{"id":26327,"name":"Medicine","url":"https://www.academia.edu/Documents/in/Medicine?f_ri=645605","nofollow":false},{"id":32927,"name":"Molecular modeling","url":"https://www.academia.edu/Documents/in/Molecular_modeling?f_ri=645605","nofollow":false},{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605"},{"id":1745595,"name":"Solvents","url":"https://www.academia.edu/Documents/in/Solvents?f_ri=645605"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_75315998" data-work_id="75315998" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/75315998/Microwave_spectra_and_structural_parameters_of_equatorial_trans_cyclobutanol">Microwave spectra and structural parameters of equatorial-trans cyclobutanol</a></div></div><div class="u-pb4x u-mt3x"></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/75315998" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="eb95e766fe386f72168bf9846e0d037f" rel="nofollow" data-download="{"attachment_id":83133219,"asset_id":75315998,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/83133219/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="39408278" href="https://independent.academia.edu/GlenLindeke">Glen Lindeke</a><script data-card-contents-for-user="39408278" type="text/json">{"id":39408278,"first_name":"Glen","last_name":"Lindeke","domain_name":"independent","page_name":"GlenLindeke","display_name":"Glen Lindeke","profile_url":"https://independent.academia.edu/GlenLindeke?f_ri=645605","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_75315998 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="75315998"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 75315998, container: ".js-paper-rank-work_75315998", }); 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Nevertheless, three more distinct activities for wild-type MbtI have been detected in vitro:... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_72387102" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Salicylate synthase from Mycobacterium tuberculosis, MbtI, initiates the biosynthesis of siderophores by converting chorismate to salicylate. Nevertheless, three more distinct activities for wild-type MbtI have been detected in vitro: isochorismate synthase, isochorismate pyruvate lyase, and chorismate mutase. In this work, hybrid Quantum Mechanics/Molecular Mechanics methods have been used to get the first simulation of the chorismate mutase activity of MbtI.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/72387102" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="1888d85b57690c146d49169aa255ccb1" rel="nofollow" data-download="{"attachment_id":81332993,"asset_id":72387102,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/81332993/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="36126834" href="https://independent.academia.edu/SilviaCastillo18">Silvia Castillo</a><script data-card-contents-for-user="36126834" type="text/json">{"id":36126834,"first_name":"Silvia","last_name":"Castillo","domain_name":"independent","page_name":"SilviaCastillo18","display_name":"Silvia Castillo","profile_url":"https://independent.academia.edu/SilviaCastillo18?f_ri=645605","photo":"/images/s65_no_pic.png"}</script></span></span></li><li class="js-paper-rank-work_72387102 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="72387102"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 72387102, container: ".js-paper-rank-work_72387102", }); 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Nevertheless, three more distinct activities for wild-type MbtI have been detected in vitro: isochorismate synthase, isochorismate pyruvate lyase, and chorismate mutase. In this work, hybrid Quantum Mechanics/Molecular Mechanics methods have been used to get the first simulation of the chorismate mutase activity of MbtI.","downloadable_attachments":[{"id":81332993,"asset_id":72387102,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":36126834,"first_name":"Silvia","last_name":"Castillo","domain_name":"independent","page_name":"SilviaCastillo18","display_name":"Silvia Castillo","profile_url":"https://independent.academia.edu/SilviaCastillo18?f_ri=645605","photo":"/images/s65_no_pic.png"}],"research_interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry?f_ri=645605","nofollow":false},{"id":4431,"name":"MBTI","url":"https://www.academia.edu/Documents/in/MBTI?f_ri=645605","nofollow":false},{"id":7936,"name":"Quantum Mechanics","url":"https://www.academia.edu/Documents/in/Quantum_Mechanics?f_ri=645605","nofollow":false},{"id":35637,"name":"Molecular 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data-work_id="59692079" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/59692079/What_Levels_of_Coupled_Cluster_Theory_Are_Appropriate_for_Transition_Metal_Systems_a_Study_Using_near_Exact_Quantum_Chemical_Values_for_3d_Transition_Metal_Binary_Compounds">What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Transition metal compounds are traditionally considered to be challenging for standard quantum chemistry approximations like coupled cluster (CC) theory, which are usually employed to validate lower level methods like density functional... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_59692079" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Transition metal compounds are traditionally considered to be challenging for standard quantum chemistry approximations like coupled cluster (CC) theory, which are usually employed to validate lower level methods like density functional theory (DFT). To explore this issue, we present a database of bond dissociation energies (BDEs) for 74 spin states of 69 diatomic species containing a 3d transition metal atom and a main group element, in the moderately sized def2-SVP basis. The presented BDEs appear to have an (estimated) 3σ error less than 1 kJ/mol relative to the exact solutions to the non-relativistic Born-Oppenheimer Hamiltonian. These benchmark values were used to assess the performance of a wide range of standard CC models, as the results should be beneficial for understanding the limitations of CC models for transition metal systems. We find that interactions between metals and monovalent ligands like hydride and fluoride are well described by CCSDT. Similarly, CCSDTQ appears...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/59692079" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="c7c62eca58e8ab3352dc29a7adc54022" rel="nofollow" data-download="{"attachment_id":73483677,"asset_id":59692079,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/73483677/download_file?st=MTczMjM5MDM3MSw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="42706119" href="https://berkeley.academia.edu/KBirgittaWHALEY">K. 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To explore this issue, we present a database of bond dissociation energies (BDEs) for 74 spin states of 69 diatomic species containing a 3d transition metal atom and a main group element, in the moderately sized def2-SVP basis. The presented BDEs appear to have an (estimated) 3σ error less than 1 kJ/mol relative to the exact solutions to the non-relativistic Born-Oppenheimer Hamiltonian. These benchmark values were used to assess the performance of a wide range of standard CC models, as the results should be beneficial for understanding the limitations of CC models for transition metal systems. We find that interactions between metals and monovalent ligands like hydride and fluoride are well described by CCSDT. Similarly, CCSDTQ appears...","downloadable_attachments":[{"id":73483677,"asset_id":59692079,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":42706119,"first_name":"K. 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The TCS for the same process are calculated at... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_23006181" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Applying the animated beam method the total cross sections (TCS) for double ionization (DI) of helium by electrons are measured in the collision energy region from threshold to 3 keV. The TCS for the same process are calculated at intermediate and high incident energies in the first Born approximation (FBA). The radial and angular correlations between the bound electrons and</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/23006181" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="44628677" href="https://uclouvain.academia.edu/PDefrance">P. 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CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605"},{"id":809881,"name":"Amino Acid Sequence","url":"https://www.academia.edu/Documents/in/Amino_Acid_Sequence?f_ri=645605"},{"id":1222191,"name":"Ligands","url":"https://www.academia.edu/Documents/in/Ligands?f_ri=645605"},{"id":1288743,"name":"Gtp Binding Proteins","url":"https://www.academia.edu/Documents/in/Gtp_Binding_Proteins?f_ri=645605"},{"id":2467566,"name":"Molecular Sequence Data","url":"https://www.academia.edu/Documents/in/Molecular_Sequence_Data?f_ri=645605"}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_79938660" data-work_id="79938660" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/79938660/Anatomy_of_Classical_Boron_Boron_Bonding_Overlap_and_sp_Dissonance">Anatomy of Classical Boron–Boron Bonding: Overlap and sp Dissonance</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Classical bonding is predominantly understood using the insipid spn hybridization for σ-bonds as well as π bonds and their delocalized variants. Because hybridization ignores intricate differences in the energy and size of valence atomic... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_79938660" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Classical bonding is predominantly understood using the insipid spn hybridization for σ-bonds as well as π bonds and their delocalized variants. Because hybridization ignores intricate differences in the energy and size of valence atomic orbitals, its naïve application to classically bonded boron atoms leads to numerous surprises in bond strengths, frontier MOs/bands, and even geometry. Here we show that the sp dissonance caused by size mismatch between the valence s and p orbitals of boron plays a crucial role in its bonding, subtly distinct from that of carbon and silicon. Unlike the heavier p block elements, boron prefers to actively engage its compact 2s orbitals in bonding. This leads to the overreach of p–p σ-type overlap that reduces its magnitude in the entire B─B bonding range. Consequently, the π-type overlap remains substantial, making its electronic structure visibly distinct in saturated and unsaturated regimes. The deltahedral frameworks offer a compromise by breaking this symmetry-enforced dichotomy of classical σ- and π-type bonding and following alternate electron counts that suit the electron deficiency of the boron. The pathological anatomy of classical B─B σ-bonding also explains the origins of puzzling metallic character and disorder in their classical boride networks even with ideal electron count, unlike deltahedral borides. The implications of sp dissonance are illustrated in classical boron networks of various hybridizations, explaining the unusual preference for unique sp3 lattice with strained four-membered rings in CrB4, origins of observed σ holes in MgB2 that lead to its superconducting nature, and the absence of Peierls distortion in LiB.</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/79938660" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="f6426907edbdd37ecf5ced8ed284d3d8" rel="nofollow" data-download="{"attachment_id":86487229,"asset_id":79938660,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/86487229/download_file?st=MTczMjM5MDM3Miw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="94544629" href="https://iisc.academia.edu/SohailHamidDar">Sohail Hamid Dar</a><script data-card-contents-for-user="94544629" type="text/json">{"id":94544629,"first_name":"Sohail Hamid","last_name":"Dar","domain_name":"iisc","page_name":"SohailHamidDar","display_name":"Sohail Hamid Dar","profile_url":"https://iisc.academia.edu/SohailHamidDar?f_ri=645605","photo":"https://0.academia-photos.com/94544629/70729097/59156061/s65_sohail.dar.png"}</script></span></span></li><li class="js-paper-rank-work_79938660 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="79938660"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 79938660, container: ".js-paper-rank-work_79938660", }); 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$(".js-view-count[data-work-id=79938660]").text(description); $(".js-view-count-work_79938660").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_79938660").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="79938660"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i></div><span class="InlineList-item-text u-textTruncate u-pl6x"><a class="InlineList-item-text" data-has-card-for-ri="645605" href="https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY">THEORETICAL AND COMPUTATIONAL CHEMISTRY</a><script data-card-contents-for-ri="645605" type="text/json">{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false}</script></span></li><script>(function(){ if (false) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=79938660]'), work: {"id":79938660,"title":"Anatomy of Classical Boron–Boron Bonding: Overlap and sp Dissonance","created_at":"2022-05-25T22:50:34.508-07:00","url":"https://www.academia.edu/79938660/Anatomy_of_Classical_Boron_Boron_Bonding_Overlap_and_sp_Dissonance?f_ri=645605","dom_id":"work_79938660","summary":"Classical bonding is predominantly understood using the insipid spn hybridization for σ-bonds as well as π bonds and their delocalized variants. Because hybridization ignores intricate differences in the energy and size of valence atomic orbitals, its naïve application to classically bonded boron atoms leads to numerous surprises in bond strengths, frontier MOs/bands, and even geometry. Here we show that the sp dissonance caused by size mismatch between the valence s and p orbitals of boron plays a crucial role in its bonding, subtly distinct from that of carbon and silicon. Unlike the heavier p block elements, boron prefers to actively engage its compact 2s orbitals in bonding. This leads to the overreach of p–p σ-type overlap that reduces its magnitude in the entire B─B bonding range. Consequently, the π-type overlap remains substantial, making its electronic structure visibly distinct in saturated and unsaturated regimes. The deltahedral frameworks offer a compromise by breaking this symmetry-enforced dichotomy of classical σ- and π-type bonding and following alternate electron counts that suit the electron deficiency of the boron. The pathological anatomy of classical B─B σ-bonding also explains the origins of puzzling metallic character and disorder in their classical boride networks even with ideal electron count, unlike deltahedral borides. The implications of sp dissonance are illustrated in classical boron networks of various hybridizations, explaining the unusual preference for unique sp3 lattice with strained four-membered rings in CrB4, origins of observed σ holes in MgB2 that lead to its superconducting nature, and the absence of Peierls distortion in LiB.","downloadable_attachments":[{"id":86487229,"asset_id":79938660,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":94544629,"first_name":"Sohail Hamid","last_name":"Dar","domain_name":"iisc","page_name":"SohailHamidDar","display_name":"Sohail Hamid Dar","profile_url":"https://iisc.academia.edu/SohailHamidDar?f_ri=645605","photo":"https://0.academia-photos.com/94544629/70729097/59156061/s65_sohail.dar.png"}],"research_interests":[{"id":645605,"name":"THEORETICAL AND COMPUTATIONAL CHEMISTRY","url":"https://www.academia.edu/Documents/in/THEORETICAL_AND_COMPUTATIONAL_CHEMISTRY?f_ri=645605","nofollow":false}]}, }) } })();</script></ul></li></ul></div></div><div class="u-borderBottom1 u-borderColorGrayLighter"><div class="clearfix u-pv7x u-mb0x js-work-card work_71593860" data-work_id="71593860" itemscope="itemscope" itemtype="https://schema.org/ScholarlyArticle"><div class="header"><div class="title u-fontSerif u-fs22 u-lineHeight1_3"><a class="u-tcGrayDarkest js-work-link" href="https://www.academia.edu/71593860/Spectroscopic_and_Hydrodynamic_Characterisation_of_DNA_Linked_Gold_Nanoparticle_Dimers_in_Solution_using_Two_Photon_Photoluminescence">Spectroscopic and Hydrodynamic Characterisation of DNA-Linked Gold Nanoparticle Dimers in Solution using Two-Photon Photoluminescence</a></div></div><div class="u-pb4x u-mt3x"><div class="summary u-fs14 u-fw300 u-lineHeight1_5 u-tcGrayDarkest"><div class="summarized">Two-photon photoluminescence (TPPL) emission spectra of DNA-gold nanoparticle (AuNP) monoconjugates and the corresponding DNA-linked AuNP dimers are obtained by photon time-of-flight spectroscopy. This technique is combined with... <a class="more_link u-tcGrayDark u-linkUnstyled" data-container=".work_71593860" data-show=".complete" data-hide=".summarized" data-more-link-behavior="true" href="#">more</a></div><div class="complete hidden">Two-photon photoluminescence (TPPL) emission spectra of DNA-gold nanoparticle (AuNP) monoconjugates and the corresponding DNA-linked AuNP dimers are obtained by photon time-of-flight spectroscopy. This technique is combined with two-photon photoluminescence fluctuation correlation spectroscopy (TPPL-FCS) to simultaneously monitor the optical and hydrodynamic behaviour of these nano-assemblies in solution, with single-particle sensitivity and microsecond temporal resolution. In this study, the AuNPs have an average core diameter of 12 nm, which renders their dark-field plasmonic light scattering too weak for single-particle imaging. Moreover, as a result of the lack of plasmonic coupling in the dimers, the optical extinction, scattering and photoluminescence spectra of the DNA-AuNP complexes are not sufficiently different to distinguish between monomers and dimers. The use of TPPL-FCS successfully addresses these bottlenecks and enables the distinction between AuNP monomers and AuNP ...</div></div></div><ul class="InlineList u-ph0x u-fs13"><li class="InlineList-item logged_in_only"><div class="share_on_academia_work_button"><a class="academia_share Button Button--inverseBlue Button--sm js-bookmark-button" data-academia-share="Work/71593860" data-share-source="work_strip" data-spinner="small_white_hide_contents"><i class="fa fa-plus"></i><span class="work-strip-link-text u-ml1x" data-content="button_text">Bookmark</span></a></div></li><li class="InlineList-item"><div class="download"><a id="5cea5c4182696e0735a9f3c1ac8acbac" rel="nofollow" data-download="{"attachment_id":80870778,"asset_id":71593860,"asset_type":"Work","always_allow_download":false,"track":null,"button_location":"work_strip","source":null,"hide_modal":null}" class="Button Button--sm Button--inverseGreen js-download-button prompt_button doc_download" href="https://www.academia.edu/attachments/80870778/download_file?st=MTczMjM5MDM3Miw4LjIyMi4yMDguMTQ2&s=work_strip"><i class="fa fa-arrow-circle-o-down fa-lg"></i><span class="u-textUppercase u-ml1x" data-content="button_text">Download</span></a></div></li><li class="InlineList-item"><ul class="InlineList InlineList--bordered u-ph0x"><li class="InlineList-item InlineList-item--bordered"><span class="InlineList-item-text">by <span itemscope="itemscope" itemprop="author" itemtype="https://schema.org/Person"><a class="u-tcGrayDark u-fw700" data-has-card-for-user="14846" href="https://soton.academia.edu/AntoniosKanaras">Antonios Kanaras</a><script data-card-contents-for-user="14846" type="text/json">{"id":14846,"first_name":"Antonios","last_name":"Kanaras","domain_name":"soton","page_name":"AntoniosKanaras","display_name":"Antonios Kanaras","profile_url":"https://soton.academia.edu/AntoniosKanaras?f_ri=645605","photo":"https://0.academia-photos.com/14846/4975/4859/s65_antonios.kanaras.jpg"}</script></span></span></li><li class="js-paper-rank-work_71593860 InlineList-item InlineList-item--bordered hidden"><span class="js-paper-rank-view hidden u-tcGrayDark" data-paper-rank-work-id="71593860"><i class="u-m1x fa fa-bar-chart"></i><strong class="js-paper-rank"></strong></span><script>$(function() { new Works.PaperRankView({ workId: 71593860, container: ".js-paper-rank-work_71593860", }); 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$(".js-view-count[data-work-id=71593860]").text(description); $(".js-view-count-work_71593860").attr('title', description).tooltip(); }); });</script></span><script>$(function() { $(".js-view-count-work_71593860").removeClass('hidden') })</script></div></li><li class="InlineList-item u-positionRelative" style="max-width: 250px"><div class="u-positionAbsolute" data-has-card-for-ri-list="71593860"><i class="fa fa-tag InlineList-item-icon u-positionRelative"></i>  <a class="InlineList-item-text u-positionRelative">9</a>  </div><span class="InlineList-item-text u-textTruncate u-pl9x"><a class="InlineList-item-text" data-has-card-for-ri="35056" href="https://www.academia.edu/Documents/in/Metal_Nanoparticles">Metal Nanoparticles</a>, <script data-card-contents-for-ri="35056" type="text/json">{"id":35056,"name":"Metal Nanoparticles","url":"https://www.academia.edu/Documents/in/Metal_Nanoparticles?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="76736" href="https://www.academia.edu/Documents/in/Gold">Gold</a>, <script data-card-contents-for-ri="76736" type="text/json">{"id":76736,"name":"Gold","url":"https://www.academia.edu/Documents/in/Gold?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="83315" href="https://www.academia.edu/Documents/in/Diffusion">Diffusion</a>, <script data-card-contents-for-ri="83315" type="text/json">{"id":83315,"name":"Diffusion","url":"https://www.academia.edu/Documents/in/Diffusion?f_ri=645605","nofollow":false}</script><a class="InlineList-item-text" data-has-card-for-ri="158914" href="https://www.academia.edu/Documents/in/Luminescence">Luminescence</a><script data-card-contents-for-ri="158914" type="text/json">{"id":158914,"name":"Luminescence","url":"https://www.academia.edu/Documents/in/Luminescence?f_ri=645605","nofollow":false}</script></span></li><script>(function(){ if (true) { new Aedu.ResearchInterestListCard({ el: $('*[data-has-card-for-ri-list=71593860]'), work: {"id":71593860,"title":"Spectroscopic and Hydrodynamic Characterisation of DNA-Linked Gold Nanoparticle Dimers in Solution using Two-Photon Photoluminescence","created_at":"2022-02-15T04:23:24.732-08:00","url":"https://www.academia.edu/71593860/Spectroscopic_and_Hydrodynamic_Characterisation_of_DNA_Linked_Gold_Nanoparticle_Dimers_in_Solution_using_Two_Photon_Photoluminescence?f_ri=645605","dom_id":"work_71593860","summary":"Two-photon photoluminescence (TPPL) emission spectra of DNA-gold nanoparticle (AuNP) monoconjugates and the corresponding DNA-linked AuNP dimers are obtained by photon time-of-flight spectroscopy. This technique is combined with two-photon photoluminescence fluctuation correlation spectroscopy (TPPL-FCS) to simultaneously monitor the optical and hydrodynamic behaviour of these nano-assemblies in solution, with single-particle sensitivity and microsecond temporal resolution. In this study, the AuNPs have an average core diameter of 12 nm, which renders their dark-field plasmonic light scattering too weak for single-particle imaging. Moreover, as a result of the lack of plasmonic coupling in the dimers, the optical extinction, scattering and photoluminescence spectra of the DNA-AuNP complexes are not sufficiently different to distinguish between monomers and dimers. The use of TPPL-FCS successfully addresses these bottlenecks and enables the distinction between AuNP monomers and AuNP ...","downloadable_attachments":[{"id":80870778,"asset_id":71593860,"asset_type":"Work","always_allow_download":false}],"ordered_authors":[{"id":14846,"first_name":"Antonios","last_name":"Kanaras","domain_name":"soton","page_name":"AntoniosKanaras","display_name":"Antonios Kanaras","profile_url":"https://soton.academia.edu/AntoniosKanaras?f_ri=645605","photo":"https://0.academia-photos.com/14846/4975/4859/s65_antonios.kanaras.jpg"}],"research_interests":[{"id":35056,"name":"Metal 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