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Application of the configuration interaction method for quantum-chemical calculations of solvation effects

✍ Scribed by M.V. Basilevsky; G.E. Chudinov; D.V. Napolov; L.M. Timofeeva

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
989 KB
Volume
173
Category
Article
ISSN
0301-0104

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Reconsideration of solvent effects calcu
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✍ Miroslaw Szafran; Mati M. Karelson; Alan R. Katritzky; Jacek Koput; Michael C. Z πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 621 KB

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