Obiettivo 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. Campo scientifico natural scienceschemical sciencesorganic chemistrynatural scienceschemical sciencescatalysis Programma(i) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Argomento(i) FP7-PEOPLE-2012-IIF - Marie Curie Action: "International Incoming Fellowships" Invito a presentare proposte FP7-PEOPLE-2012-IIF Vedi altri progetti per questo bando Meccanismo di finanziamento MC-IIFR - International incoming fellowships (Return phase) Coordinatore NANKAI UNIVERSITY Contributo UE € 15 000,00 Indirizzo WEIJIN ROAD 94 300071 TIANJIN Cina Mostra sulla mappa Tipo di attività Higher or Secondary Education Establishments Contatto amministrativo Gong Chen (Prof.) Collegamenti Contatta l’organizzazione Opens in new window Costo totale Nessun dato Partecipanti (1) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY CHINESE ACADEMY OF SCIENCES Partecipazione conclusa Cina Contributo UE € 15 000,00 Indirizzo LINGLING ROAD 345 200032 SHANGHAI Mostra sulla mappa Tipo di attività Research Organisations Contatto amministrativo Chen Gong (Prof.) Collegamenti Contatta l’organizzazione Opens in new window Costo totale Nessun dato
