Ab initiocalculations of the rotational potential functions for propanol and ethyl methyl ether
作者:
Ulrich Burkert,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 3
页码: 285-287
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010311
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractCalculations 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
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