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The electronic spectra of a series of substituted 4-hydroxypyrimidines are calculated by the INDO/CI method. Best agreement with the experimental values is obtained when the geometry of the 4(3H)-pyrimidone form is used. Calculated total energies seem to be less suitable for determining tautomeric equilibria than a comparision between experimental and theoretical transition energies.

zeitschrift für naturforschung b

Semiempirische SCF-Rechnungen zur Hydroxypyrimidin-Pyrimidon-Tautomerie / Semiempirical SCF-Calculations on the Hydroxypyrimidine-pyrimidone Tautomerism