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Dissociation of the tertiary butanol radical cation
Author(s) -
Beveridge William,
Garioch Iain W.,
Hunter John A.,
Johnson Chris A. F.,
Parker John E.
Publication year - 1991
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.1210260510
Subject(s) - dissociation (chemistry) , chemistry , steric effects , protonation , ab initio , acetone , ion , computational chemistry , potential energy surface , molecular orbital , bond dissociation energy , methyl radical , ab initio quantum chemistry methods , photochemistry , molecule , radical , organic chemistry
The ionzation and lowest energy unimolecular dissociation of tert ‐butanol were modelled by ab initio molecular orbital methods. The ion is formed on a repulsive surface and gives a methyl radical and protonated acetone as products with the liberation of 0.54 eV of energy. The calculations predict the formation of an electrostatically bound ion‐neutral complex which is also subject to steric constraints.