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Calculation of Bonding Properties

  1. Gernot Frenking,
  2. Moritz von Hopffgarten

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0372

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Frenking, G. and von Hopffgarten, M. 2011. Calculation of Bonding Properties. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. Philipps-Universität Marburg, Marburg, Germany

Publication History

  1. Published Online: 15 DEC 2011


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 H2, N2, CO, and BF is investigated with the energy decomposition analysis (EDA). The electronic structure of the heavy-atom homologs of acetylene HEEH (E = Si[BOND]Pb) is investigated with the help of an orbital analysis and EDA calculations. Metal–ligand bonding in isoelectronic metal hexacarbonyls TM(CO)6q (TMq = Hf2−, Ta, W, Re+, Os2+, Ir3+) 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.


  • bonding analysis;
  • energy decomposition analysis;
  • transition metal complexes;
  • metal-ligand bonding;
  • multiple bonds;
  • bonding models