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Optimizing Selectivity in C-H Functionalization Through Computational Design

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.

Call for proposal

FP7-PEOPLE-2012-IIF
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Coordinator

NANKAI UNIVERSITY
EU contribution
€ 15 000,00
Address
Weijin road 94
300071 Tianjin
China

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Activity type
Higher or Secondary Education Establishments
Administrative Contact
Gong Chen (Prof.)
Links
Total cost
No data

Participants (1)