Skip to main content
Go to the home page of the European Commission (opens in new window)
English English
CORDIS - EU research results
CORDIS
Content archived on 2024-06-18

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.

Fields of science (EuroSciVoc)

CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.

You need to log in or register to use this function

Call for proposal

FP7-PEOPLE-2012-IIF
See other projects for this call

Coordinator

THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD
EU contribution
€ 231 283,20
Address
WELLINGTON SQUARE UNIVERSITY OFFICES
OX1 2JD Oxford
United Kingdom

See on map

Region
South East (England) Berkshire, Buckinghamshire and Oxfordshire Oxfordshire
Activity type
Higher or Secondary Education Establishments
Links
Total cost
No data