DFT calculations were performed to analyse the structure and bonding of two types of transition metal complexes, monometallic complexes with non-innocent ligands and trimetallic extended metal atom chains (EMACs). MO and PIO analysis were further conducted to study the interaction in monometallic complexes with non-innocent ligands. A novel type of interaction between non-innocent ligands was discovered in various complexes. The strength of the interaction was investigated as well. Moreover, a schematic model for explaining the presence of this novel type of interaction was proposed. On the other hand, MO analysis carried out for the trimetallic EMACs were mainly focused on the metal-metal bonding. The metal-metal bonding in different trimetallic EMACs will be separately discuss...[ Read more ]

DFT calculations were performed to analyse the structure and bonding of two types of transition metal complexes, monometallic complexes with non-innocent ligands and trimetallic extended metal atom chains (EMACs). MO and PIO analysis were further conducted to study the interaction in monometallic complexes with non-innocent ligands. A novel type of interaction between non-innocent ligands was discovered in various complexes. The strength of the interaction was investigated as well. Moreover, a schematic model for explaining the presence of this novel type of interaction was proposed. On the other hand, MO analysis carried out for the trimetallic EMACs were mainly focused on the metal-metal bonding. The metal-metal bonding in different trimetallic EMACs will be separately discussed according to their respective structures. A pattern describing their preference for having certain geometries and the underlying reason will be proposed.