The dithiacyclooctane cation (DTCO+): conformational analysis, interconversion barriers and bonding

Authors
Stowasser, R Glass, RS Hoffmann, R
Citation
R. Stowasser et al., The dithiacyclooctane cation (DTCO+): conformational analysis, interconversion barriers and bonding, J CHEM S P2, (7), 1999, pp. 1559-1561
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
ISSN journal
03009580 → ACNP
Issue
7
Year of publication
1999
Pages
1559 - 1561
Database
ISI
SICI code
0300-9580(199907):7<1559:TDC(CA>2.0.ZU;2-N
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 sigma bond. For the ring flip process of this m olecule we calculate a barrier of 40 kJ mol(-1) and two possible pathways: one involves a boat-boat conformer and an untwisted transition structure, t he other a chair-chair conformer and a twisted transition structure.