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An Examination of the Fragmentation Rules in Organic Mass Spectrometry by MO Methods. I
1977
Journal of the Mass Spectrometry Society of Japan
Preserved Fulltext
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 .
doi:10.5702/massspec1953.25.233
fatcat:32qr2r7xhfauxdwvh4yhle2eji