
%0 Journal Article
%A Schiesser, CH 
%T Bicyclo[2.1.1]hex-1-yl Cation: an <I>Ab Initio</I> Study of the C<sub>6</sub>H<sub>9</sub><sup>+</sup> Potential-Energy Surface
%J Australian Journal of Chemistry
%D 1993/08/01
%V 46
%N 8
%P 1301-1305
%K 
%R https://doi.org/10.1071/CH9931301
%U https://www.publish.csiro.au/paper/CH9931301 
%X An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory. 
