Abinitio Evidence for the Stepwise Mechanism of the Mclafferty Rearrangement of the Butanal Radical Cation

by Liu, Ruifeng; Pulay, Peter

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.

Journal
Journal of Computational Chemistry
Volume
13
Issue
2
Year
1992
Start Page
183
ISBN/ISSN
1096-987X; 0192-8651
DOI
10.1002/jcc.540130210