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Substituent effects in mass spectrometry: The correlation of the ionisation potentials of substituted benzenes with σ p +
Author(s) -
Benoit F.
Publication year - 1972
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.1210061202
Subject(s) - substituent , chemistry , ring (chemistry) , mass spectrometry , ionization , ionization energy , charge (physics) , computational chemistry , medicinal chemistry , organic chemistry , ion , physics , chromatography , quantum mechanics
It is demonstrated that the ionisation potentials of mono‐ and di‐substituted benzenes are related to the sum of Brown's σ p + of the substituents for both the meta and para isomers. From this it is concluded that the charge, in substituted arenes, lies predominantly on the aromatic ring rather than on either of the substituents. An empirical equation relating the IP's of mono‐ and disubstituted benzenes to the sum of σ p + is presented.