Ab initio studies of structural features not easily amenable to experiment. 73. Structure-Conformation Relations in some Substituted Ethane Derivatives

by Siam, Khamis S.; Newton, Susan Quinlyn; Schäfer, Lothar

Structure-conformation relations have been determined for a number of substituted ethane derivatives at the ab initio HF/4-21G level with standard gradient procedures. The systems studied include methyl ethyl ether (MEE), ethylene glycol, propane-1,2-diol, 2-fluoroethanol, N-methylethylenediamine, 2-aminoethanal, 2-hydroxyethanal, propanone-al, 1-amino-2-fluoroethane and 1-fluoro-1-chloro-2-ethanol. In each case the structures have been refined for different points of the main C-C torsional angle (C-O torsion for MEE). It is the purpose of this paper to augment the existing collection of 4-21G structure-conformation functions which, in the recent past, have found considerable utility in various applications. For reasons of completeness, conformationally dependent geometry trends calculated for fluoromethanol and formic acid (C-O torsions) are included in this paper.

Journal
Journal of Molecular Structure-Theochem
Volume
82
Issue
1-2
Year
1991
Start Page
1
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(91)87001-3