A theoretical study of the mechanism of oxidation of 1H-pyrazolines to 1H-pyrazoles by molecular bromine

Abstract

Dedicated to Professor Rosa M. Claramunt on the occasion of her 65 th anniversary AbstractThe bromine oxidation of NH-pyrazolines to pyrazoles involves a bromo substituted 2-or 1-pyrazoline. The present paper explores theoretically the different possibilities comparing the published NMR results to the experimental ones. Besides, geometries and energies are reported and discussed.