Designing Bridges between Radical and Organometallic Reactivity

这个项目探索了配体和反应条件在(I)引导有机金属络合物走自由基路径，以及(Ii)转移自由基反应以获得有机金属结果中的作用。我们首先将重点放在钯和镍作为金属。其目的是使催化反应和链式反应成为可能，否则这些反应是不可行的。DFT方法将被用来询问假定的络合物和自由基的反应性，从而使实验观察合理化并指导反应设计。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、计算和理论化学等研究领域密切相关

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