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

by Liu, R. F.; Pulay, P.

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.