Dative Bonding in Main-Group Chemistry: Structure and Reactivity

使用DFT和从头算方法的量子化学计算应进行从碳CL2衍生的低价主基团配合物。电子结构和键合情况将用最先进的方法进行分析。本项目重点研究加合物的反应性，重点研究碳羰基C(NHC)2及其相关碳化合物C(NHC)(L)的催化性能。展望了三个主题：a)碳羰基C(NHC)2和碳化合物与混合配体CL1L2的电子结构和性质。(b)小分子活化过程中羰基和相关羰基C(NHC)(L)的催化活性。(c)双原子指示物L2 (E22+) L2的配合物。理论工作应与实验组合作进行。

Quantum chemical calculations using DFT and ab initio methods shall be carried out for low-valent main-group complexes that are derived from carbones CL2. The electronic structures and bonding situation will be analyzed with state-of-the-art methods. A particular focus of this project lies on the reactivity of the adducts, with special emphasis on the catalytic properties of carbodicarbenes C(NHC)2 and related carbones C(NHC)(L). Three topics are envisaged: a) Electronic structures and properties of carbodicarbenes C(NHC)2 and carbones with mixed ligands CL1L2. (b) Catalytic reactivity of carbodicarbenes and related carbones C(NHC)(L) in small molecule activation processes. (c) Complexes of diatomic dications L2 (E22+) L2. The theoretical work shall be carried out in cooperation with experimental groups.