Journal of the Mass Spectrometry Society of Japan
Online ISSN : 1880-4225
Print ISSN : 1340-8097
ISSN-L : 1340-8097
An Examination of the Fragmentation Rules in Organic Mass Spectrometry by MO Methods. I.
Ethylamine as a Model Compound for the α-Cleavage
Hideyuki KonishiHisao Nakata
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1977 Volume 25 Issue 3 Pages 233-242

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Abstract

The electronic structures of ethylamine and the related species have been calculated by means of the INDO method to examine the scope and limitations of the so-called fragmentation rules in organic mass spectrometry. Both the unpaired electron in the molecular ion and stabilization by the conjugation in the reaction transition state are confirmed to play important roles in fragmentation reactions. Localized MO representation of the reaction transition states and applicability of bond indices are also discussed.

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