Quantum chemical investigations on the function of different metal atoms in transition metal catalyzed reactions (B01)

过渡金属催化反应中不同金属原子功能的量子化学研究（B01）

• 批准号: 189459453
• 金额: --
• 依托单位: Institut für Nanotechnologie (INT)
• 依托单位国家: 德国
• 项目类别: CRC/Transregios
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/189459453?language=en
• 关键词: Quantum; chemical; investigations; function; different

This 3MET project performs quantum chemical calculations of catalytic reactions by bi- and trinuclear transition metal complexes with a special focus on the interplay of the metal centres, and on intermediates and transition states. For a detailed analysis of cooperative effects, it defines and investigates model systems which allow switching off various interactions. It employs partitioning schemes to analyse the interaction energies and it continues to study redox induced catalysis. It is planned to extend the investigated systems to processes where electron (or excitation energy) transfer takes place between the metal centres. This in-cludes systems for photocatalysis (CO2 reduction) and redox reactions.

这个3MET项目对双核和三核过渡金属络合物的催化反应进行量子化学计算，特别关注金属中心的相互作用，以及中间体和过渡态。为了详细分析合作效应，它定义并研究了允许关闭各种交互作用的模型系统。它使用分配方案来分析相互作用能量，并继续研究氧化还原诱导的催化作用。计划将所研究的系统扩展到电子(或激发能)在金属中心之间发生转移的过程。这包括光催化(二氧化碳还原)和氧化还原反应的体系。