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.
Original language | English (US) |
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Pages (from-to) | 1559-1561 |
Number of pages | 3 |
Journal | Journal of the Chemical Society. Perkin Transactions 2 |
Issue number | 7 |
DOIs | |
State | Published - Jul 1999 |
Externally published | Yes |
ASJC Scopus subject areas
- General Chemistry