Mass spectrometry of heterocyclic compounds. XV—The mechanism of the fragmentation under electron impact of 3‐p‐NH2‐phenyl‐5‐phenyl‐1,2,4‐oxadiazole. A CNDO/2 treatment

Abstract

AbstractMolecular orbital calculations using the semi‐empirical CNDO/2 method were carried out on the molecular ion of 3‐p‐NH2‐phenyl‐5‐phenyl‐1,2,4‐oxadiazole, whose structure had been determined by X‐ray diffraction. The calculated diatomic interaction energy values are consistent with the mechanistic proposals made previously in terms of the quasi‐equilibrium theory concerning the cleavage of the heterocycle ring after electron impact.