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Energetic consideration applied to the mass spectra of some aromatic compounds
Author(s) -
Williams Dubley H.,
Bowen Richard D.
Publication year - 1976
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.1210110302
Subject(s) - chemistry , metastability , toluene , mass spectrum , ionization , ionic bonding , standard enthalpy of formation , decomposition , spectral line , mass spectrometry , computational chemistry , organic chemistry , ion , chromatography , physics , astronomy
It is shown that the ‘metastable’ mass spectra of a series of monosubstituted benzenes are consistent with reaction over the lowest available energy surfaces. The non‐occurrence of some qualitatively possible decomposition pathways may therefore be used to place lower limits on the heats of formation of gaseous cations. Conversely, where characterized reactions are preempted by new reactions upon introduction of additional substituents, upper limits may be placed upon the heats of formation of the ionic products of the new reactions. The concepts are employed to deduce that C 3 H 6 elimination from n ‐butylbenzence subsequent to ionization leads to ionized toluene rather than ionized methyleneclohexadience.