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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

✍ Scribed by A. Selva; P. Traldi; P. Fantucci

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 176 KB
Volume: 13
Category: Article
ISSN: 1076-5174
DOI: 10.1002/oms.1210131206

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✦ Synopsis

Abstract

Molecular orbital calculations using the semi‐empirical CNDO/2 method were carried out on the molecular ion of 3‐p‐NH~2~‐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.

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