## Abstract The structures of four conformations of the methyl ester of glycine were determined by standard singleβdeterminant molecular orbital (MO) calculations using Pulay's force method and the 4β21G basis set. The most stable conformation of this compound has a symmetry plane which contains al
Ab initio studies of structural features not easily amenable to experiment Part 24. Molecular structures and conformational analyses of the methyl esters of formic acid, acetic acid and alanine
β Scribed by C. Van Alsenoy; J.N. Scarsdale; Lothar Schafer
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 426 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0022-2860
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The geometries of several conformations of propanal and butanal have been refined by geometrically unconstrained ab initio gradient relaxation on the 4-21G level. Both compounds possess energy minima at 0-C-C-C torsional angles of 0" and in the 120' region, and energy maxima in the 70" region and at
Conformational energy profiles were calculated for T ~, the C-C-C=O torsion, and 7 2 , the C -C -C -C torsion, of methyl butanoate, using Pulay's ab initio gradient procedure at the 4-21G level with geometry optimization at each point. In addition, the structures of seven conformations were fully re
The structures and conformational energies of several conformations of propanoic acid, 2-methylpropanoic acid, and butanoic acid were determined by geometrically unconstrained ab initio gradient geometry refinement on the 4-21G level. The O=C-C-C torsional potentials of propanoic acid and butanoic a