Semi-Empirical AM1 and PM3 Calculations for Electronic Structure of a Pyrazolone

Abstract

Pyrazolones and substituted pyrazolones are widely in use for
the synthetic purposes. These are stable compounds, which are in
use for synthesis of many complexes like complexes of transition
metals, thorium(IV) and dioxouranium(VI) metals. Experimental
data for this compound is available, so it prompted us to study the
electronic structure of this compound using semi-empirical AM1
and PM3 quantum chemical calculations. The theoretical study
reveals that it is the carbonyl group of the pyrazolone under study
which act as a site for coordination to metal as it is reported by the
experimental chemist.