CHOPTOCOMP
Optimizing Selectivity in C-H Functionalization Through Computational Design
| Coordinatore | SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY CHINESE ACADEMY OF SCIENCES
Organization address
address: LINGLING ROAD 345 contact info |
| Nazionalità Coordinatore | China [CN] |
| Totale costo | 15˙000 € |
| EC contributo | 15˙000 € |
| Programma | FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) |
| Code Call | FP7-PEOPLE-2012-IIF |
| Funding Scheme | MC-IIFR |
| Anno di inizio | 0 |
| Periodo (anno-mese-giorno) | 0000-00-00 - 0000-00-00 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY CHINESE ACADEMY OF SCIENCES
Organization address
address: LINGLING ROAD 345 contact info |
CN (SHANGHAI) | coordinator | 15˙000.00 |
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Obiettivo del progetto (Objective)
'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.'