Abstract
Abstract The bonding situation in four classes of compounds is analyzed with modern charge and energy decomposition methods. The nature of the bonding in the diatomic species H 2 , N 2 , CO, and BF is investigated with the energy decomposition analysis (EDA). The electronic structure of the heavy‐atom homologs of acetylene HEEH (E = SiPb) is investigated with the help of an orbital analysis and EDA calculations. Metal–ligand bonding in isoelectronic metal hexacarbonyls TM(CO) 6 q (TM q = Hf 2− , Ta − , W, Re + , Os 2+ , Ir 3+ ) is the subject of a detailed EDA study. The bonding situation in the unusual 12‐fold coordinated transition‐metal compound [Mo(ZnH) 12 ] is analyzed with the AIM (atoms in molecules), EDA, and MO methods. The results of the electronic structure analyses build a bridge between the heuristic bonding models, which are ubiquitously used in inorganic chemistry and accurate quantum chemical calculations.
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