Semiempirical quantum chemical methods: testing of physicochemical properties of acyclic and aromatic compounds
β Scribed by Alexei N. Pankratov; Andrew E. Shchavlev
- Book ID
- 114142926
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 292 KB
- Volume
- 392
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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
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