Semiempirische SCF-Rechnungen zur Hydroxypyridin-Pyridon-Tautomerie / Semiempirical SCF-Calculations on the Hydroxypyridine-Pyridone-Tautomerism
Open Access
- 1 February 1979
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung B
- Vol. 34 (2) , 266-270
- https://doi.org/10.1515/znb-1979-0225
Abstract
The electronic spectra of a series of substituted 4-hydroxypyridones are calculated by the CNDO/CI-method. Best agreement between observed and calculated transition energies is obtained when the geometry of the pyridone-form is assumed. In addition, MINDO/2-calculations predict the pyridone tautomer to be the more stable one in most cases.Keywords
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