Additive bond energy scheme for the calculation of enthalpies of formation and bond dissociation energies for alkyl radicals

Abstract

The enthalpies of formation of alkyl radicals C_nH_{2n+ 1} can be reproduced satisfactorily by means of an empirical additive bond energy scheme previously applied to alkanes and other hydrocarbons. Only one new parameter, the C—C term between a three-and a four-coordinate carbon atom, has to be introduced in addition to those applicable to alkanes and alkenes. Simple expressions for both C—H and C—C bond dissociation energies in alkanes enable these to be determined empirically well within the present limits of experimental uncertainty, and may be of value in studies of the mechanisms of alkane combustion, etc.