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Quantum-chemical semiempirical calculations of 1-methylsilatrane

✍ Scribed by Zh. E. Grabovskaya; N. M. Klimenko; G. N. Kartsev

Publisher
SP MAIK Nauka/Interperiodica
Year
1988
Tongue
English
Weight
559 KB
Volume
28
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

Reconsideration of solvent effects calcu
Reconsideration of solvent effects calculated by semiempirical quantum chemical methods
✍ 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