[MoO2(SCPh2CO2)2]2− and [MoO(SCPh2CO2)2]− anion complexes. A theoretical structure characterization

Geometry optimization of [MoO2(SCH2CO2)2]2− and [MoO(SCH2CO2)2]− systems as models of [MoO2(SCPh2CO2)2]2− and [MoO(SCPh2CO2)2]− anion complexes have been carried out at STO-3G, 3-21G, LANL1MB and LANL2DZ basis set levels. A comparison of the theoretical results and X-ray experimental data has been performed. STO-3G minimal basis set produces the best geometrical agreement, in particular the distances and orientations of the different ligands linked to molybdenum transition metal. A large structural overlap with STO-3G optimized geometry and X-ray data has been found for the [MoO2(SCPh2CO2)2]2− and [MoO(SCPh2CO2)2]− anion complexes.