Journal of Physical Chemistry A, Vol.116, No.1, 756-760, 2012
C7H122+: A Prototype Hexacoordinate Carbonium Ion
C7H122+ (1), the prototype hexacoordinate carbonium dication Was found to be a viable minimum at the MP2/6-31G** and MP2/cc-pVTZ levels. Structure 1 is a propeller shaped molecule resembling a complex involving a C2+ with three ethylene molecules resulting in the formation of three two electron, three-center (2e-3c) bonds. Isomeric structure 2 Was found to be 21.8 kcal/mol more stable than structure 1. However, conversion of 1 into 2 through transition Structure 3 has a barrier of 5.7 kcal/mol. Related structures 4, 5, and 8 were also located as minima for C7H122+. The isoelectronic boron analogue BC6H12+ (10) Was also computed to be a minimum at the same level of calculations.