Journal of the American Chemical Society, Vol.116, No.21, 9596-9601, 1994
The Tetramethylchalcogens (Me(4)S, Me(4)Se, Me(4)Te) - Bonding and Structure
The compound Me(4)Te was recently isolated and characterized. Here is reported an ab initio study of this compound and the lighter tetramethylchalcogens. These systems were studied at the self-consistent field (SCF) level of theory (plus the singled and double excitation configuration interaction [CISD] level for tetramethylsulfur) and four stationary points were located on each potential energy surface : the equilibrium geometry, the pseudorotation transition state, and the axial and equatorial methyl rotation transition states. Comparisons to experiment are made, geometrical parameters, harmonic vibrational frequencies, infrared intensities, and total and relative energies are reported, and the bonding nature of the tetravalent chalcogens is explored.
Keywords:MOLECULAR WAVE-FUNCTIONS;CONFIGURATION-INTERACTION GRADIENT;POTENTIAL-ENERGY HYPERSURFACES;RESTRICTED HARTREE-FOCK;ELECTRON-DIFFRACTION;DIMETHYL SULFIDE;2ND DERIVATIVES;BASIS-SETS;ABINITIO;SULFURANE