Theoretical Coordination Chemistry

Dear Colleagues,

The interpretation of the bonding situation and the various interactions within coordination compounds may still be challenging in some cases, despite the vast achievements made in recent decades regarding electronic structure methods. The bonds in transition metal (TM) complexes differ from those of main group compounds because of the involvement of d orbitals; moreover, “classical” covalent bonds are described in terms of electron-sharing interactions, whereas the bonds in transition metal compounds generally follow the synergistic donor–acceptor bonding model. A deeper understanding of the bonding situation may lead us to an invaluable knowledge base which can be helpful in, among others, catalyst design.

The aim of this Special Issue on “Theoretical Coordination Chemistry” is to collect recent advances in the field of electronic structure studies on coordination compounds via state-of-the-art techniques. We invite contributions that introduce contributions to this issue in the form of research and review articles.

Dr. Tamás Kégl
Guest Editor

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• Coordination compounds
• Transition metal complexes
• Homogeneous catalysis
• Energy decomposition methods
• Quantum theory of atoms in molecules
• Electron localization function
• Natural bond orbitals