Organometallic Catalysis in the Solid State

固态有机金属催化

• 批准号: 2119190
• 金额: --
• 依托单位: Heriot-Watt University
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2119190
• 关键词: Organometallic; Catalysis; Solid; State

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.

这是一个化学博士研究项目，将寻求使用计算化学来开发固态有机金属催化的新领域。这是建立在最近的进展，已经证明了我们的能力，模型的结构和反应性的σ-烷烃络合物的铑。该项目将与牛津大学的Andy Weller实验组合作，旨在通过几何和电子结构分析（例如QTAIM，NBO）支持固态σ-烷烃复合物的表征。此外，在固态反应也将建模，包括重排过程和C-H活化化学。这些步骤对于开发固态的轻质烷烃的催化转化如烯烃异构化和脱氢是至关重要的。该项目将寻求定义控制这种化学的因素，特别是固态晶格的哪些方面赋予稳定性。长期目标是建立新的新型固态有机金属催化剂的设计的基本规则。