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

Ralf Stowasser, Richard S Glass, Roald Hoffmann

Research output: Contribution to journalArticle

7 Scopus citations

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 languageEnglish (US)
Pages (from-to)1559-1561
Number of pages3
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number7
Publication statusPublished - Jul 1999
Externally publishedYes

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ASJC Scopus subject areas

  • Chemistry(all)

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