Je. Fowler et al., THE NEARLY OCTAHEDRAL HEXAMETHYLSULFUR AND HEXAMETHYLSELENIUM MOLECULES - LIGHTER COUNTERPARTS TO THE RECENTLY SYNTHESIZED HEXAMETHYLTELLURIUM, Journal of the American Chemical Society, 115(10), 1993, pp. 4155-4158
Self-consistent-field molecular orbital theory has been applied to the
hypervalent molecules hexamethylsulfur and hexamethylselenium. Using
a double-zeta basis set augmented by d-like polarization functions on
the central atom, one minimum of D3 symmetry is predicted for each com
pound. It is noted that these minima are only slightly distorted from
octahedral ligand coordination. Molecular geometries, vibrational freq
uencies, and infrared intensities are predicted. Comparisons are made
between these predictions and the predictions from the same level of t
heory applied to the dimethylchalcogens. The results of a preliminary
investigation of hexamethyltellurium are also included.