Dative Bonding in Main-Group Chemistry: Structure and Reactivity

对于由碳化合物CL2衍生的低价主基络合物，应使用密度泛函理论和从头算方法进行量子化学计算。电子结构和成键情况将用最先进的方法进行分析。本项目的一个特别重点是加合物的反应性，特别强调碳二卡宾C(NHC)2和相关碳C(NHC)的催化性能(L)。设想了三个主题：a)碳二卡宾C(NHC)2和带有混合配体CL1L2的碳二卡宾的电子结构和性质。(B)碳二卡宾和相关碳C(NHC)在小分子活化过程中的催化反应性(L)。(C)双原子配合物L2(E22+)L2。理论工作应与试验组合作开展。

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.