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Mass spectrometry of heterocyclic compounds. XV —The mechanism of the fragmentation under electron impact of 3‐ p ‐NH 2 ‐phenyl‐5‐phenyl‐1,2,4‐oxadiazole. A CNDO/2 treatment
Author(s) -
Selva A.,
Traldi P.,
Fantucci P.
Publication year - 1978
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210131206
Subject(s) - cndo/2 , oxadiazole , molecular orbital , chemistry , computational chemistry , fragmentation (computing) , mass spectrometry , ion , ring (chemistry) , crystallography , cleavage (geology) , electron ionization , molecule , materials science , organic chemistry , chromatography , computer science , ionization , operating system , fracture (geology) , composite material
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.