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Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation
Author(s) -
Liu Ruifeng,
Pulay Peter
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130210
Subject(s) - ab initio , chemistry , computational chemistry , radical ion , ab initio quantum chemistry methods , ethylene , ion , organic chemistry , molecule , catalysis
The mechanism of the McLafferty rearrangement of the butanal radical cation to ethylene and vinyl alcohol cation is found, by ab initio calculations, to be stepwise. The results of a previous ab initio study are inconclusive because of symmetry restriction in their geometry optimization.