Theoretical investigation of the coordination of dibenzazepine to transition-metal complexes: A DFT study

DFT calculations with full geometry optimizations have been carried out on a series of hypothetical compounds of the CpM(C14NH11) and (CO)3M(C14NH11) (M = transition metal and C14NH11 = dibenzazepine ligand) type. A rationalization of the bonding in hypothetical complexes is provided. Depending on the electron count and the nature of the metal, the dibenzazepine ligand can bind to the metal through the η1, η2, η3, η4 , η5, η6 , or η7 coordination mode adopting structures of types a or b. In the investigated species, the most favored closed-shell count is 18-MVE except for the Sc and V models which prefer the 16-MVE configuration.

Depending on the electron count and the nature of the metal, the dibenzazepine ligand can bind to the metal through the η1, η2, η3, η4 , η5, η6 , or η7 coordination mode adopting structures of types a or b. In the investigated species, the most favored closed-shell count is 18-MVE except for the Sc and V models which prefer the 16-MVE configuration.Figure optionsDownload as PowerPoint slide