Collect. Czech. Chem. Commun. 1988, 53, 2055-2063

Rearrangement reactions in the barbaralyl cation

Karl Anker Jørgensen, Jan Linderberg and Peter Swanstrøm

Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark


Hyperspherical coordinates are used to define reaction paths for rearrangements of the C9H9+ barbaralyl cation and energy profiles are obtained from Gaussian 82 calculations using an STO-3G basis. A formula for the reaction rate is derived from the current autocorrelation function in the WKB approximation.