DOI: 10.1039/A805100C
(Paper)
J. Chem. Soc., Perkin Trans. 2, 1999, 1559-1562
The dithiacyclooctane cation (DTCO+): conformational analysis, interconversion barriers and bonding
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Ralf Stowasser, Richard S. Glass and Roald Hoffmann
Abstract
A theoretical conformation analysis of the dithiacyclooctane radical cation (DTCO+) suggests that the lowest energy conformer is a chair-boat, with a partial but significant S–S σ bond. For the ring flip process of this molecule we calculate a barrier of 40 kJ mol–1 and two possible pathways: one involves a boat-boat conformer and an untwisted transition structure, the other a chair-chair conformer and a twisted transition structure.