Abstract

A series of push-pull molecules was used to analyze the performance of density functional theory (DFT) methods on the description of rotation barriers for the cis-trans isomerization around the double bond. In order to isolate spin effects from those coming from the symmetry of the molecule, a push-pull compound with asymmetric open-shell singlet transition state (TS), was selected: a-amino-2-fluoroethylene. The resultant data were analyzed in detail.