
TY  - JOUR
A1  - Schiesser, CH 
T1  - 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
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1993
VL  - 46
IS  - 8
SP  - 1301
EP  - 1305
KW  - 
UR  - https://doi.org/10.1071/CH9931301 
N2  - 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. 
ER  -

