Abstract
Geometry optimization of [MoO 2(SCH 2CO 2) 2] 2− and [MoO(SCH 2CO 2) 2] − systems as models of [MoO 2(SCPh 2CO 2) 2] 2− and [MoO(SCPh 2CO 2) 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 [MoO 2(SCPh 2CO 2) 2] 2− and [MoO(SCPh 2CO 2) 2] − anion complexes.
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