Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol

Authors

Steve Scheiner, Utah State UniversityFollow
P. G. Seybold

Document Type

Article

Journal/Book Title

Structural Chemistry

Publication Date

2009

Publisher

Springer Verlag

Volume

20

Issue

1

First Page

43

Last Page

48

Abstract

Ethanol displays two stable conformers, the classic anti (or trans) form and a gauche conformation in which the hydroxyl hydrogen points toward one of the methyl hydrogens. Surprisingly, the two forms have nearly equal energies, and in the vapor phase the gauche form predominates because of its twofold degeneracy. An analysis of the energetics of these conformers based on natural bond orbital analysis helps to explain the apparently anomalous near degeneracy of these conformers.

Comments

http://www.springerlink.com/content/r421654u1480480k/

Publisher PDF is available for download through the link above.

Published by Springer Verlag (Germany) in Structural Chemistry.

Recommended Citation

Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol S. Scheiner, P.G. Seybold Struct Chem 2009 20 43-48