ISSN:
0192-8651
Keywords:
internal rotation
;
ethane
;
energy pathways
;
broken symmetry
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Computational studies of the minimum energy pathway for internal rotation of a methyl group are often made by constraining one dihedral angle at a sequence of values and optimizing all other parameters. When this is done, the methyl group adopts an asymmetric configuration at intermediate values of the torsion angle, with unequal bond lengths, bond angles, and torsion angles, even though the moiety against which it is rotating is another methyl group. The potential surface leading to this phenomenon is investigated using Hartree-Fock SCF calculations at the 6-31G* and 6-311G** levels and the detailed structural behavior of the methyl group during the course of the internal rotation is examined. It is shown that the nature of the constraint governs the resulting deformation of the methyl group symmetry. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1141-1145, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
