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.
|Original language||English (US)|
|Number of pages||3|
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - Jul 1999|
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