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

Ralf Stowasser; Richard S. Glass; Roald Hoffmann

doi:10.1039/a805100c

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

Ralf Stowasser, Richard S. Glass, Roald Hoffmann

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	1559-1561
Number of pages	3
Journal	Journal of the Chemical Society. Perkin Transactions 2
Issue number	7
DOIs	https://doi.org/10.1039/a805100c
State	Published - Jul 1999
Externally published	Yes

ASJC Scopus subject areas

General Chemistry

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

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.",

author = "Ralf Stowasser and Glass, \{Richard S.\} and Roald Hoffmann",

year = "1999",

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AU - Hoffmann, Roald

PY - 1999/7

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N2 - 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.

AB - 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.

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

Abstract

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