Arkivoc, ii, 19-35 (2014)

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

The 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.