Designing Bridges between Radical and Organometallic Reactivity

该项目探讨了配体和反应条件在（i）引导有机金属络合物采取自由基途径，以及（ii）转移自由基反应以产生有机金属产物中的作用。我们将首先集中在钯和镍作为金属。其目的是提供催化和连锁反应，否则是不可行的。DFT方法将被部署到询问假定的复合物和自由基的反应性，从而合理化实验观察和指导反应设计。将寻求与GSK合作通过机器学习开发计算模型的机会。该项目与EPSRC的催化，合成有机化学和计算与理论化学研究领域密切相关

This project explores the role of ligands and reaction conditions in (i) directing organometallic complexes to take radical pathways, and (ii) diverting radical reactions to give organometallic outcomes. We will initially concentrate on palladium and nickel as the metals. The aim is to give access to catalytic and chain reactions that are otherwise not feasible. DFT methods will be deployed to interrogate the reactivity of putative complexes and radicals, thereby rationalising experimental observations and guiding reaction design. Opportunities to develop a computational model through machine learning in collaboration with GSK will be pursued. The project aligns closely with EPSRC research areas of Catalysis, Synthetic Organic Chemistry and Computational and Theoretical Chemistry