Organometallic Catalysis in the Solid State

这是一个化学博士研究项目，将寻求利用计算化学来开发固态有机金属催化的新领域。这是建立在该小组的最新进展的基础上的，这些进展表明我们有能力对Rh的sigma-烷烃络合物的结构和反应性进行建模。该项目将与牛津大学安迪·韦勒的实验小组合作进行，旨在通过几何和电子结构分析(例如QTAIM，NBO)来支持固体状态下西格玛-烷烃化合物的表征。此外，还将模拟固体中的反应性，包括重排过程和C-H活化化学。这些步骤对于开发低碳烷烃在固体状态下的催化转化，如烯烃异构化和脱氢是至关重要的。这个项目将试图定义控制这种化学作用的因素，特别是固态晶格的哪些方面能够提供稳定性。更长期的目标是为新型固态有机金属催化剂的设计制定基本规则。

This is a PhD research project in Chemistry and will seek to use computational chemistry to develop the new field of organometallic catalysis in the solid state. This builds on recent advances in the group that have demonstrated our ability to model the structure and reactivity of sigma-alkane complexes of Rh. The project, to be run in collaboration with the experimental group of Andy Weller at Oxford, will aim to support the characterisation of sigma-alkane complexes in the soild state through geometric and electronic structure analyses (e.g. QTAIM, NBO). In addition reactivity in the solid state will also be modelled, including rearrangement processes and C-H activation chemistry. These steps are crucial to developing catalytic transformations of light alkanes in the solid state such as alkene isomerization and dehydrogenation. This project will seek to define the factors controlling this chemistry and in particular what aspects of the solid state lattice that confer stability. The longer term goal is to establish ground rules for the design of new novel solid-state organometallic catalysts.