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To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the" /> <meta name="twitter:image" content="https://0.academia-photos.com/35445/11686/18305812/s200_jean-philip.piquemal.jpg" /> <meta property="fb:app_id" content="2369844204" /> <meta property="og:type" content="article" /> <meta property="og:url" content="https://www.academia.edu/35181709/Bridging_Organometallics_and_Quantum_Chemical_Topology_Understanding_Electronic_Relocalisation_During_Palladium_Catalyzed_Reductive_Elimination" /> <meta property="og:title" content="Bridging Organometallics and Quantum Chemical Topology: Understanding Electronic Relocalisation During Palladium-Catalyzed Reductive Elimination" /> <meta property="og:image" content="http://a.academia-assets.com/images/open-graph-icons/fb-paper.gif" /> <meta property="og:description" content="This article proposes to bridge two fields, namely organometallics and quantum chemical topology. To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the" /> <meta property="article:author" content="https://sorbonne-fr.academia.edu/JeanPhilipPiquemal" /> <meta name="description" content="This article proposes to bridge two fields, namely organometallics and quantum chemical topology. To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the" /> <meta name="robots" content="noindex" /> <title>Bridging Organometallics and Quantum Chemical Topology: Understanding Electronic Relocalisation During Palladium-Catalyzed Reductive Elimination | Jean-Philip Piquemal - Academia.edu</title> <link rel="canonical" href="https://www.academia.edu/35181709/Bridging_Organometallics_and_Quantum_Chemical_Topology_Understanding_Electronic_Relocalisation_During_Palladium_Catalyzed_Reductive_Elimination" /> <script async src="https://www.googletagmanager.com/gtag/js?id=G-5VKX33P2DS"></script> <script> window.dataLayer = window.dataLayer || []; function gtag(){dataLayer.push(arguments);} gtag('js', new Date()); gtag('config', 'G-5VKX33P2DS', { cookie_domain: 'academia.edu', send_page_view: false, }); gtag('event', 'page_view', { 'controller': "single_work", 'action': "show", 'controller_action': 'single_work#show', 'logged_in': 'false', 'edge': 'unknown', // Send nil if there is no A/B test bucket, in case some records get logged // with missing data - that way we can distinguish between the two cases. // ab_test_bucket should be of the form <ab_test_name>:<bucket> 'ab_test_bucket': null, }) </script> <script> var $controller_name = 'single_work'; var $action_name = "show"; var $rails_env = 'production'; var $app_rev = 'c7c923e13c2d00b99cbe85c9159af2026a636b1c'; var $domain = 'academia.edu'; var $app_host = "academia.edu"; var $asset_host = "academia-assets.com"; var $start_time = new Date().getTime(); var $recaptcha_key = "6LdxlRMTAAAAADnu_zyLhLg0YF9uACwz78shpjJB"; var $recaptcha_invisible_key = "6Lf3KHUUAAAAACggoMpmGJdQDtiyrjVlvGJ6BbAj"; var $disableClientRecordHit = false; </script> <script> window.require = { config: function() { return function() {} } } </script> <script> window.Aedu = window.Aedu || {}; window.Aedu.hit_data = null; window.Aedu.serverRenderTime = new Date(1732702936000); window.Aedu.timeDifference = new Date().getTime() - 1732702936000; </script> <script type="application/ld+json">{"@context":"https://schema.org","@type":"ScholarlyArticle","abstract":"This article proposes to bridge two fields, namely organometallics and quantum chemical topology. To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the directionality of electrons delocalization is not well understood. New computational evidences highlighting the accepted mechanism are proposed following a strategy coupling quantum theory of atoms in molecules and electron localization function topological analyses and enabling an extended quantification of donated/back-donated electrons fluxes along reaction paths going beyond the usual Dewar-Chatt-Duncanson model. Indeed, if the ligands coordination mode (phosphine, carbene) is commonly described as dative, it appears that ligands lone pairs stay centered on ligands as electrons are shared between metal and ligand with strong delocalization toward the latter. Overall, through strong trans effects coming from the carbon involved in the red...","author":[{"@context":"https://schema.org","@type":"Person","name":"Jean-Philip Piquemal"}],"contributor":[],"dateCreated":"2017-11-18","dateModified":"2017-11-18","datePublished":"2015-01-21","headline":"Bridging Organometallics and Quantum Chemical Topology: Understanding Electronic Relocalisation During Palladium-Catalyzed Reductive Elimination","inLanguage":"en","keywords":["Computational Chemistry","THEORETICAL AND COMPUTATIONAL CHEMISTRY"],"locationCreated":null,"publication":"Journal of computational chemistry","publisher":{"@context":"https://schema.org","@type":"Organization","name":null},"image":null,"thumbnailUrl":null,"url":"https://www.academia.edu/35181709/Bridging_Organometallics_and_Quantum_Chemical_Topology_Understanding_Electronic_Relocalisation_During_Palladium_Catalyzed_Reductive_Elimination","sourceOrganization":[{"@context":"https://schema.org","@type":"EducationalOrganization","name":"sorbonne-fr"}]}</script><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/single_work_page/loswp-102fa537001ba4d8dcd921ad9bd56c474abc201906ea4843e7e7efe9dfbf561d.css" /><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/design_system/body-8d679e925718b5e8e4b18e9a4fab37f7eaa99e43386459376559080ac8f2856a.css" /><link rel="stylesheet" media="all" href="//a.academia-assets.com/assets/design_system/heading-b2b823dd904da60a48fd1bfa1defd840610c2ff414d3f39ed3af46277ab8df3b.css" /><link crossorigin="" href="https://fonts.gstatic.com/" rel="preconnect" 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To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the directionality of electrons delocalization is not well understood. New computational evidences highlighting the accepted mechanism are proposed following a strategy coupling quantum theory of atoms in molecules and electron localization function topological analyses and enabling an extended quantification of donated/back-donated electrons fluxes along reaction paths going beyond the usual Dewar-Chatt-Duncanson model. Indeed, if the ligands coordination mode (phosphine, carbene) is commonly described as dative, it appears that ligands lone pairs stay centered on ligands as electrons are shared between metal and ligand with strong delocalization toward the latter. 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font-weight: 500; color: #4b4b4b;"><div class="u-textTruncate"><span itemprop="author">Jean-Philip Piquemal</span></div></div></a><script data-card-contents-for-user="35445" type="text/json">{"id":35445,"first_name":"Jean-Philip","middle_initials":null,"last_name":"Piquemal","page_name":"JeanPhilipPiquemal","domain_name":"sorbonne-fr","created_at":"2009-03-17T04:43:24.569-07:00","display_name":"Jean-Philip Piquemal","url":"https://sorbonne-fr.academia.edu/JeanPhilipPiquemal","photo":"https://0.academia-photos.com/35445/11686/18305812/s65_jean-philip.piquemal.jpg","has_photo":true,"department":{"id":2827658,"name":"Chemistry","url":"https://sorbonne-fr.academia.edu/Departments/Chemistry/Documents","university":{"id":19632,"name":"Sorbonne University","url":"https://sorbonne-fr.academia.edu/"}},"position":"Faculty Member","position_id":1,"interests":[{"id":523,"name":"Chemistry","url":"https://www.academia.edu/Documents/in/Chemistry"},{"id":533,"name":"Theoretical Chemistry","url":"https://www.academia.edu/Documents/in/Theoretical_Chemistry"},{"id":528,"name":"Computational Chemistry","url":"https://www.academia.edu/Documents/in/Computational_Chemistry"},{"id":2736,"name":"Molecular Dynamics Simulation","url":"https://www.academia.edu/Documents/in/Molecular_Dynamics_Simulation"},{"id":4692,"name":"Simulation (Simulation)","url":"https://www.academia.edu/Documents/in/Simulation_Simulation_"},{"id":529,"name":"Quantum Chemistry","url":"https://www.academia.edu/Documents/in/Quantum_Chemistry"}]}</script><div class="work-card--no-attachment-details"><div style="font-weight: 700; font-size: 14px;">Abstract</div><div class="work-card--abstract js-swp-splash-abstract">This article proposes to bridge two fields, namely organometallics and quantum chemical topology. To do so, Palladium-catalyzed reductive elimination is studied. Such reaction is a classical elementary step in organometallic chemistry, where the directionality of electrons delocalization is not well understood. New computational evidences highlighting the accepted mechanism are proposed following a strategy coupling quantum theory of atoms in molecules and electron localization function topological analyses and enabling an extended quantification of donated/back-donated electrons fluxes along reaction paths going beyond the usual Dewar-Chatt-Duncanson model. Indeed, if the ligands coordination mode (phosphine, carbene) is commonly described as dative, it appears that ligands lone pairs stay centered on ligands as electrons are shared between metal and ligand with strong delocalization toward the latter. Overall, through strong trans effects coming from the carbon involved in the red...</div></div><div class="request-upload--container"><p class="request-upload--title">Jean-Philip Piquemal hasn't uploaded this paper.</p><div class="request-upload--info-text"><svg aria-hidden="true" focusable="false" data-prefix="fas" data-icon="info-circle" class="request-upload--info-icon svg-inline--fa fa-info-circle fa-w-16" role="img" xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512"><path fill="currentColor" d="M256 8C119.043 8 8 119.083 8 256c0 136.997 111.043 248 248 248s248-111.003 248-248C504 119.083 392.957 8 256 8zm0 110c23.196 0 42 18.804 42 42s-18.804 42-42 42-42-18.804-42-42 18.804-42 42-42zm56 254c0 6.627-5.373 12-12 12h-88c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h12v-64h-12c-6.627 0-12-5.373-12-12v-24c0-6.627 5.373-12 12-12h64c6.627 0 12 5.373 12 12v100h12c6.627 0 12 5.373 12 12v24z"></path></svg><p class="no-margin hide-on-small-mobile">Let Jean-Philip know you want this paper to be uploaded.</p><p class="no-margin hide-above-small-mobile">Ask for this paper to be uploaded.</p></div><button class="work-cover--request-pdf-button small js-request-pdf-button hide-on-desktop"><svg style="width: 14px; 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