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RESEARCH PRODUCT
[MoO2(SCPh2CO2)2]2− and [MoO(SCPh2CO2)2]− anion complexes. A theoretical structure characterization
M. Teresa PicherLuis R. DomingoPedro PalancaVicente Añó Sanzsubject
CrystallographyTransition metalOptimized geometryChemistryMolybdenumchemistry.chemical_elementPhysical and Theoretical ChemistryCondensed Matter PhysicsEnergy minimizationBiochemistryBasis setIonCharacterization (materials science)description
Abstract Geometry optimization of [MoO 2 (SCH 2 CO 2 ) 2 ] 2− and [MoO(SCH 2 CO 2 ) 2 ] − systems as models of [MoO 2 (SCPh 2 CO 2 ) 2 ] 2− and [MoO(SCPh 2 CO 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 2 CO 2 ) 2 ] 2− and [MoO(SCPh 2 CO 2 ) 2 ] − anion complexes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-09-01 | Journal of Molecular Structure: THEOCHEM |