Journal of Physical Chemistry A, Vol.103, No.33, 6599-6602, 1999
Determination of the structure of the 1,2,4,7-anti-tetramethyl-2-norbornyl cation: An AIM study
While the molecular geometry of the 1,2,4,7-anti-tetramethyl-2-norbornyl cation (1), as reported previously from a crystal structure analysis, is reproduced nicely at the Becke3LYP/6-31G(d,p) level of theory, the conclusions drawn from that analysis about the molecular structure cannot be rationalized. The topology of the charge density of 1 is in keeping with a hyperconjugatively stabilized 2-norbornyl cation; 1 is not bridged and it does not show a 3-center-2-electron bond as had been reported. This was revealed in an atoms in molecules (AIM) study.