7-Norbornyl Cation Fact or Fiction? A QTAIM-DI-VISAB Computational Study Academic Article uri icon

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abstract

  • QTAIM-DI-VISAB analyses were used to characterize the bonding of the 'nonclassical' 7-norbornyl cation and its rearrangement transitions states. These analyses involved obtaining QTAIM molecular graphs and delocalization indexes (DIs) that were correlated with the proximities of atomic basins (VISAB). This study showed that the so-called 7-norbornyl cation actually exhibits the molecular graph of the bicyclo[3.2.0]heptyl cation at its equilibrium geometry. Dynamical aspects of its molecular graph/density were explored with QTAIM by analyzing the nuclear motions of the 206 cm(-)(1) normal mode. This study cements the QTAIM-DI-VISAB analysis as a method of choice for establishing the nature of the bonding in so-called nonclassical carbocations while obviating the need for dotted-line representations of bonding.

publication date

  • November 2007