ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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).
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540010311
