Abinitio Studies of Structural Features Not Easily Amenable to Experiment .73. Structure-Conformation Relations in Some Substituted Ethane Derivatives.
by Siam, K.; Newton, S. Q.; Schafer, L.
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
- 1-13
- URL
- https://dx.doi.org/10.1016/0166-1280(91)87001-3
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(91)87001-3