AM1 and PM3 semiempirical calculations are reported for the solvent effects on the tautomeric equilibria of 2-pyridonel2-hydroxypyridine and 4-pyridone/4-hydroxypyridine in the gas phase and solution. The solvent effects on the tautomeric equilibria were investigated by self-consistent reaction fiel
Calculation of force constants by semiempirical quantum chemical method
✍ Scribed by F. Török; P. Pulay
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 287 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The complete force constant matrices of a set of 50 aliphatic and aromatic hydrocarbons are calculated at the density functional theory Ž . B3LYPr6᎐31 q G d, p and semiempirical PM3 levels of theory. After transformation from Cartesian to nonredundant internal coordinates, the errors in the semiempi
The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are pre