Journal of Physical Chemistry A, Vol.122, No.33, 6760-6768, 2018
Practical Tight-Binding Huckel-Like Modeling of Electronic Properties of Saturated Hydrocarbons: On sigma-Aromaticity of Cyclopropane and Correlations of Alkane Ionization Energies and Enthalpies of Formation Corrected for Protobranching
This testing of sigma-aromaticity in cyclopropane and protobranching in alkanes via a Huckel-like model proposed by Klein and Larson is expedited by mirror-plane fragmentation per the method of McClelland originally developed for conjugated polyenes. Alkane carbon sp(3) orbitals are represented by edge weighted tetrahedral stellate graphs connected to hydrogen orbitals.