Abstract
The heats of formation, dipole moments, polarizabilities and ionization potentials of 96 compounds, eight theoretically possible tautomeric forms of N-unsubstituted pyrazolones (hydroxypyrazoles) and 11 of their C-substituted derivatives, are calculated by means of the MNDO method, with and without configuration interaction (CI). The MNDO + CI results for the relative stabilities are in agreement with the available experimental data. They predict that in all cases the most stable in the vapour phase are hydroxypyrazole forms, excepting 3- and 4-phenyl substituted compounds, among which the most stable are the 2-pyrazoline-5-one and 1-pyrazoline-3-one forms, respectively. The influence of the substituents on the quantities characterizing the electronic structure is discussed.
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