Article ID Journal Published Year Pages File Type
1338810 Polyhedron 2010 9 Pages PDF
Abstract

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.

Graphical abstractDepending 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 full-size imageDownload as PowerPoint slide

Related Topics
Physical Sciences and Engineering Chemistry Inorganic Chemistry
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