LOWEST ENERGY DISTORTIONS IN HYPERVALENT SULFUR-COMPOUNDS - THIAPENTALENES

The molecular and electronic structures of two model thiapentalenes have been calculated with high quality ab initio molecular orbital theory. At the SCF level, the lowest energy structures correspond to in-plane distortions of a C2v structure. The inclusion of a correlation energy correction leads to the symmetric C2v structure having the lowest energy. The out-of-plane bending distortion has also been investigated and has shown to lead to much higher energy structures. These results are contrasted to the distortions calculated for ADPO which lead to a folded structure as the lowest energy structure at the SCF level. The different types of distortions are related to the charge and electronic nature of the central atom, S or P. © 1991, Taylor & Francis Group, LLC. All rights reserved.