Calculation of Bonding Properties

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 = SiPb) 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.