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Ab initio calculations of the rotational potential functions for propanol and ethyl methyl ether

✍ Scribed by Ulrich Burkert

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 258 KB
Volume: 1
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540010311

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✦ Synopsis

Abstract

Calculations at the STO‐3G and 4–31G levels have been carried out on propanol and ethyl methyl ether, with geometries obtained from molecular mechanics calcualations. Full relaxation was allowed in all degrees of freedom except for the torsion about the central bond, which was varied at 30° increments. A butane‐type potential was found, the maximum and minimum values of energy are from 0° to 180° 5.55, 0.00, 4.02, and 0.00 kcal/mole for propanol, and 8.35, 2.74, 3.31, and 0.00 kcal/mole for ethyl methyl ether (4–31G).

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