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Coupled calculation of vibrational frequencies and intensities by means of semiempirical quantum chemical methods

✍ Scribed by H.-J. Köhler; J. Fruwert; A. Jenichen

Book ID
119116212
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
454 KB
Volume
108
Category
Article
ISSN
0166-1280

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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 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 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