Dative Bonding in Main-Group Chemistry: Structure and Reactivity

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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.