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Dissociation of the tertiary butanol radical cation

✍ Scribed by William Beveridge; Iain W. Garioch; John A. Hunter; Chris A. F. Johnson; John E. Parker

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 442 KB
Volume: 26
Category: Article
ISSN: 1076-5174
DOI: 10.1002/oms.1210260510

No coin nor oath required. For personal study only.

✦ Synopsis

The ionization 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.

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