Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes

Abstract

DFT calculations have been performed on a series of heterobimetallic compounds of the type [MCp][M′Cp](Ind), [M(CO)3][M′(CO)3](Ind) and [M(CO)2][M′(CO)3](Ind) (Ind = Indenyl). The flexibility of the indenyl ligand favors the possibility of the existence of several isomers. The structure and electronic structure of this large family of compounds were analyzed with respect to their total number of electrons (TNE) and the nature of the ancillary ligands. The structures with electron counts lower than 34-TNE adopt the syn configuration to compensate the electronic deficiency.