Ab initio studies of structural features not easily amenable to experiment. 30. Conformational analysis and molecular structures of propanal and butanal
- 1 April 1984
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 5 (2) , 122-128
- https://doi.org/10.1002/jcc.540050203
Abstract
No abstract availableKeywords
This publication has 17 references indexed in Scilit:
- Ab-initio studies of structural features not easily amenable to experimentJournal of Molecular Structure: THEOCHEM, 1983
- Ab initiostudies of structural features not easily amenable to experiment. 25. Conformational analysis of methyl propanoate and comparison with the methyl ester of glycineJournal of Computational Chemistry, 1983
- The ab initio gradient revolution in structural chemistry: The importance of local molecular geometries and the efficacy of joint quantum mechanical and experimental proceduresJournal of Molecular Structure, 1983
- Ab initiostudies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptideN-acetyl-N′-methyl glycyl amide and the significance of local geometries for peptide structuresThe Journal of Chemical Physics, 1982
- Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group incrementsJournal of Molecular Structure: THEOCHEM, 1982
- Ab initio studies of structural features not easily amenable to experimentJournal of Molecular Structure: THEOCHEM, 1981
- Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivativesJournal of the American Chemical Society, 1979
- An efficient ab initio gradient programTheoretical Chemistry Accounts, 1979
- Individual CH bond strengths in simple organic compounds: effects of conformation and substitutionChemical Society Reviews, 1978
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969