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

这个3MET项目通过双核和三核过渡金属络合物进行催化反应的量子化学计算，特别关注金属中心的相互作用，以及中间体和过渡态。对于合作效应的详细分析，它定义并研究了允许关闭各种交互的模型系统。它采用分区方案来分析相互作用能，并继续研究氧化还原诱导的催化作用。计划将研究的系统扩展到金属中心之间发生电子（或激发能）转移的过程。这包括用于CO2还原和氧化还原反应的系统。

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.