ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
RHF/6-31G* investigations of 4-, 5-, and 6-ethyl(Et)-indole-3-acetic acid (IAA) yielded 11 symmetry-unique local minima with syn-periplanar orientation of the —COOH group for each of these compounds. The global minima are of C1 symmetry in all cases. Comparison with earlier results shows that ethylation or chlorination in position 5 or 6 introduces only minor changes on the orientation of the acetic acid side group, with no effect on the reaction paths related to this group. For 4-Et-IAA, the deviations from unsubstituted IAA are larger but preserve the pattern of reaction paths that is present in unsubstituted IAA, which is in contrast to 4-Cl-IAA, where local minima and reaction paths are completely different. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1169-1175, 1998
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
