ESTIMATION OF HETEROLYTIC BOND-DISSOCIATION ENERGIES OF ALKANES

Gas-phase enthalpies of ionic intermediate compounds can be estimated using a new technique which is based on the analysis of conjugate form s of the compounds. For ionic intermediates, conjugation determines th e extent of charge dispersion which is directly related to the thermod ynamic stability of an ion. In a simple application, the proposed meth od estimates the heterolytic bond dissociation energy of alkanes, whic h can be used to determine the enthalpy of formation of alkyl cations.