THE NEARLY OCTAHEDRAL HEXAMETHYLSULFUR AND HEXAMETHYLSELENIUM MOLECULES - LIGHTER COUNTERPARTS TO THE RECENTLY SYNTHESIZED HEXAMETHYLTELLURIUM

Citation
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
Citations number
16
Categorie Soggetti
Chemistry
ISSN journal
00027863
Volume
115
Issue
10
Year of publication
1993
Pages
4155 - 4158
Database
ISI
SICI code
0002-7863(1993)115:10<4155:TNOHAH>2.0.ZU;2-V
Abstract
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.