Search results for: MEDT

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<meta name="description" content="Search results for: MEDT"> <meta name="keywords" content="MEDT"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler ml-auto" type="button" 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class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="MEDT"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 4</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: MEDT</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">4</span> Investigation of the Mechanism, Régio and Sterioselectivity Using the 1,3-Dipolar Cycloaddition Reaction of Fused 1h-Pyrrole-2,3-Diones with Nitrones: Molecular Electron Density Theory Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ameur%20Soukaina">Ameur Soukaina</a>, <a href="https://publications.waset.org/abstracts/search?q=Zeroual%20Abdellah"> Zeroual Abdellah</a>, <a href="https://publications.waset.org/abstracts/search?q=Mazoir%20Noureddine"> Mazoir Noureddine</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=cycloaddition" title="cycloaddition">cycloaddition</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=ELF" title=" ELF"> ELF</a>, <a href="https://publications.waset.org/abstracts/search?q=MEDT" title=" MEDT"> MEDT</a>, <a href="https://publications.waset.org/abstracts/search?q=parr" title=" parr"> parr</a>, <a href="https://publications.waset.org/abstracts/search?q=stereoselectivit%C3%A9" title=" stereoselectivité"> stereoselectivité</a> </p> <a href="https://publications.waset.org/abstracts/148675/investigation-of-the-mechanism-regio-and-sterioselectivity-using-the-13-dipolar-cycloaddition-reaction-of-fused-1h-pyrrole-23-diones-with-nitrones-molecular-electron-density-theory-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/148675.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">108</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">3</span> Exploring the 1,3-Dipolar Cycloaddition Reaction between Nitrilimine and 6-Methyl-4,5-dihydropyridazin-3(2h)-one through MEDT and Molecular Docking Analysis</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zineb%20Ouahdi">Zineb Ouahdi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Spirocyclic compound derivatives, with their unique heterocyclic motifs, serve as a continual source of inspiration in the pursuit of developing potential therapeutic agents. These compounds are diverse in their chemical structures; some have fully saturated skeletons, while others are partially unsaturated. Nevertheless, these compounds share a characteristic feature with natural products - the presence of at least one heteroatom in one of their rings. The inclusion of a C = O dipolarophile in pyridazinones imparts an exciting aspect for 1,3-dipolar cycloaddition reactions, the focal point of our study. Our research has involved a detailed theoretical investigation of the reaction between ethyl (Z)-2-bromo-2-(2-(p-tolyl)hydrazono)acetate and 6-methyl-4,5-dihydropyridazine-3(2H)-one. This has been accomplished using the DFT/B3LYP/6-31g(d,p) method, intending to illuminate the chemical pathway of this reaction. The chemical reactivity theories we used for this purpose included FMO, TS, and local and global indices derived from conceptual DFT. The theoretical framework outlined in this study allowed us to propose a reaction mechanism for cycloaddition reactions. It also enabled the identification of the potential activities of the analyzed compounds (P1, P2, P3, P4, P5, and P6) against the major protease of the coronavirus disease (COVID-19). This was achieved using various computational tools, including AutoDock Tools, Autodock Vina, Autodock 4, and PYRX. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=MEDT" title="MEDT">MEDT</a>, <a href="https://publications.waset.org/abstracts/search?q=pyridazin" title=" pyridazin"> pyridazin</a>, <a href="https://publications.waset.org/abstracts/search?q=cycloaddition" title=" cycloaddition"> cycloaddition</a>, <a href="https://publications.waset.org/abstracts/search?q=FMO" title=" FMO"> FMO</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a> </p> <a href="https://publications.waset.org/abstracts/167702/exploring-the-13-dipolar-cycloaddition-reaction-between-nitrilimine-and-6-methyl-45-dihydropyridazin-32h-one-through-medt-and-molecular-docking-analysis" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/167702.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">102</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Moulay%20Driss%20Mellaoui">Moulay Driss Mellaoui</a>, <a href="https://publications.waset.org/abstracts/search?q=Abdallah%20Imjjad"> Abdallah Imjjad</a>, <a href="https://publications.waset.org/abstracts/search?q=Rachid%20Boutiddar"> Rachid Boutiddar</a>, <a href="https://publications.waset.org/abstracts/search?q=Haydar%20Mohammad-Salim"> Haydar Mohammad-Salim</a>, <a href="https://publications.waset.org/abstracts/search?q=Nivedita%20Acharjee"> Nivedita Acharjee</a>, <a href="https://publications.waset.org/abstracts/search?q=Hassan%20Bourzi"> Hassan Bourzi</a>, <a href="https://publications.waset.org/abstracts/search?q=Souad%20El%20Issami"> Souad El Issami</a>, <a href="https://publications.waset.org/abstracts/search?q=Khalid%20Abbiche"> Khalid Abbiche</a>, <a href="https://publications.waset.org/abstracts/search?q=Hanane%20Zejli"> Hanane Zejli</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=4-isoxazoline" title="4-isoxazoline">4-isoxazoline</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT%2FB3LYP-D3" title=" DFT/B3LYP-D3"> DFT/B3LYP-D3</a>, <a href="https://publications.waset.org/abstracts/search?q=regioselectivity" title=" regioselectivity"> regioselectivity</a>, <a href="https://publications.waset.org/abstracts/search?q=cycloaddition%20reaction" title=" cycloaddition reaction"> cycloaddition reaction</a>, <a href="https://publications.waset.org/abstracts/search?q=MEDT" title=" MEDT"> MEDT</a>, <a href="https://publications.waset.org/abstracts/search?q=ELF" title=" ELF"> ELF</a> </p> <a href="https://publications.waset.org/abstracts/167271/molecular-electron-density-theory-study-on-the-mechanism-and-selectivity-of-the-13-dipolar-cycloaddition-reaction-of-n-methyl-c-2-furyl-nitrone-with-activated-alkenes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/167271.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">183</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Studying the Moisture Sources and the Stable Isotope Characteristic of Moisture in Northern Khorasan Province, North-Eastern Iran</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mojtaba%20Heydarizad">Mojtaba Heydarizad</a>, <a href="https://publications.waset.org/abstracts/search?q=Hamid%20Ghalibaf%20Mohammadabadi"> Hamid Ghalibaf Mohammadabadi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Iran is a semi-arid and arid country in south-western Asia in the Middle East facing intense climatological drought from the early times. Therefore, studying the precipitation events and the moisture sources and air masses causing precipitation has great importance in this region. In this study, the moisture sources and stable isotope content of precipitation moisture in three main events in 2015 have been studied in North-Eastern Iran. HYSPLIT model backward trajectories showed that the Caspian Sea and the mixture of the Caspian and Mediterranean Seas are dominant moisture sources for the studied events. This showed the role of cP (Siberian) and Mediterranean (MedT) air masses. Stable isotope studies showed that precipitation events originated from the Caspian Sea with lower Sea Surface Temperature (SST) have more depleted isotope values. However, precipitation events sourced from the mixture of the Caspian and the Mediterranean Seas (with higher SST) showed more enriched isotope values. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=HYSPLIT" title="HYSPLIT">HYSPLIT</a>, <a href="https://publications.waset.org/abstracts/search?q=Iran" title=" Iran"> Iran</a>, <a href="https://publications.waset.org/abstracts/search?q=Northern%20Khorasan" title=" Northern Khorasan"> Northern Khorasan</a>, <a href="https://publications.waset.org/abstracts/search?q=stable%20isotopes" title=" stable isotopes"> stable isotopes</a> </p> <a href="https://publications.waset.org/abstracts/109536/studying-the-moisture-sources-and-the-stable-isotope-characteristic-of-moisture-in-northern-khorasan-province-north-eastern-iran" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/109536.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">132</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Explore <li><a href="https://waset.org/disciplines">Disciplines</a></li> <li><a href="https://waset.org/conferences">Conferences</a></li> <li><a href="https://waset.org/conference-programs">Conference Program</a></li> <li><a href="https://waset.org/committees">Committees</a></li> <li><a href="https://publications.waset.org">Publications</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Research <li><a href="https://publications.waset.org/abstracts">Abstracts</a></li> <li><a href="https://publications.waset.org">Periodicals</a></li> <li><a href="https://publications.waset.org/archive">Archive</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Open Science <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Philosophy.pdf">Open Science Philosophy</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Award.pdf">Open Science Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Society-Open-Science-and-Open-Innovation.pdf">Open Innovation</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Postdoctoral-Fellowship-Award.pdf">Postdoctoral Fellowship Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Scholarly-Research-Review.pdf">Scholarly Research Review</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Support <li><a href="https://waset.org/page/support">Support</a></li> <li><a href="https://waset.org/profile/messages/create">Contact Us</a></li> <li><a href="https://waset.org/profile/messages/create">Report Abuse</a></li> </ul> </div> </div> </div> </div> </div> <div class="container text-center"> <hr style="margin-top:0;margin-bottom:.3rem;"> <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank" class="text-muted small">Creative Commons Attribution 4.0 International License</a> <div id="copy" class="mt-2">© 2024 World Academy of Science, Engineering and Technology</div> </div> </footer> <a href="javascript:" id="return-to-top"><i class="fas fa-arrow-up"></i></a> <div class="modal" id="modal-template"> <div class="modal-dialog"> <div class="modal-content"> <div class="row m-0 mt-1"> <div class="col-md-12"> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span></button> </div> </div> <div class="modal-body"></div> </div> </div> </div> <script src="https://cdn.waset.org/static/plugins/jquery-3.3.1.min.js"></script> <script src="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/js/bootstrap.bundle.min.js"></script> <script src="https://cdn.waset.org/static/js/site.js?v=150220211556"></script> <script> jQuery(document).ready(function() { /*jQuery.get("https://publications.waset.org/xhr/user-menu", function (response) { jQuery('#mainNavMenu').append(response); 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Search results for: MEDT