Published in

American Chemical Society, The Journal of Physical Chemistry A, 28(110), p. 8901-8911, 2006

DOI: 10.1021/jp060664g

Links

Tools

Export citation

Search in Google Scholar

Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione

Journal article published in 2006 by Miquel Torrent-Sucarrat ORCID, Miquel Solà ORCID, Alejandro Toro-Labbé ORCID
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Upload
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Upload
Red circle
Published version: archiving forbidden
Policy details
Data provided by SHERPA/RoMEO

Abstract

The rotational barriers and conformational properties of the hydroxyl and mercapto groups attached to the alpha and beta positions of cyclohexa-2,5-dione and cyclohexa-2,5-dienthione have been studied at the B3LYP/ 6-311++G(d,p) level of theory. The results show that the conformational preferences of these studied systems are the result of a subtle interplay between different competing effects (conjugation, hyperconjugation, and steric repulsions). The applicability of the density functional theory reactivity indices and the maximum hardness principle for the present systems has been analyzed.