Objectif The activation of inert C-H bonds lies at the heart of organic chemistry. In particular C-H activation using transition metal catalysis has made a profound impact on complex molecule synthesis, but the area remains important for future discovery. At present the utility of synthetic methods based on C-H activation is hampered by the inherent difficulty of being able to selectively functionalize a single C-H bond in the presence of many others. Thus the ability to perform predictably site-selective C-H functionalizations on a given C-H bond in a complex substrate would be transformative for chemical synthesis.In this proposal we propose to perform computational studies on Pd-catalyzed C-H functionalization reactions, to uncover the inherent electronic bias of substrate structures on the site-selectivity. Calculations will be performed using density functional theory to characterize the mechanisms and catalytic cycle for Pd-catalyzed arylation of aromatic and heteroaromatic substrates. We will also develop quantitative models of reactivity and selectivity to deliver a greater understanding of the process, which will be used to generate predictions. The result will be a reliable predictive method with which to rationally design substrates and catalysts to deliver improved selectivities in C-H functionalizations. Champ scientifique natural scienceschemical sciencesorganic chemistrynatural scienceschemical sciencescatalysis Programme(s) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Thème(s) FP7-PEOPLE-2012-IIF - Marie Curie Action: "International Incoming Fellowships" Appel à propositions FP7-PEOPLE-2012-IIF Voir d’autres projets de cet appel Régime de financement MC-IIFR - International incoming fellowships (Return phase) Coordinateur NANKAI UNIVERSITY Contribution de l’UE € 15 000,00 Adresse WEIJIN ROAD 94 300071 TIANJIN Chine Voir sur la carte Type d’activité Higher or Secondary Education Establishments Contact administratif Gong Chen (Prof.) Liens Contacter l’organisation Opens in new window Coût total Aucune donnée Participants (1) Trier par ordre alphabétique Trier par contribution de l’UE Tout développer Tout réduire SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY CHINESE ACADEMY OF SCIENCES Participation terminée Chine Contribution de l’UE € 15 000,00 Adresse LINGLING ROAD 345 200032 SHANGHAI Voir sur la carte Type d’activité Research Organisations Contact administratif Chen Gong (Prof.) Liens Contacter l’organisation Opens in new window Coût total Aucune donnée
