The structure of N-acetylazoles (azolides): A semiempirical (AM1) computational study

Authors
Foces-Foces, C Saiz, ALL Elguero, J
Citation
C. Foces-foces et al., The structure of N-acetylazoles (azolides): A semiempirical (AM1) computational study, HETEROCYC C, 5(2), 1999, pp. 137-146
Citations number
32
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
HETEROCYCLIC COMMUNICATIONS
ISSN journal
07930283 → ACNP
Volume
5
Issue
2
Year of publication
1999
Pages
137 - 146
Database
ISI
SICI code
0793-0283(1999)5:2<137:TSON(A>2.0.ZU;2-X
Abstract
Simple, inexpensive, AMI calculations of a series of fourteen N-acetylazole s provide interesting relative information about geometry, E/Z conformation al isomerism, rotational barriers, dipole moments and v(C=O) stretching vib rations. Several additive models have been tried which provided good correl ation coefficients.