Prediction of carbon-hydrogen bond dissociation energies for polycyclic aromatic hydrocarbons of arbitrary size

Abstract

A method has been developed for estimating C−H bond dissociation energies at the edges of polycyclic aromatic hydrocarbons of arbitrary size. A series of reference molecules having well-established bond dissociation enthalpies are used to represent several types of dissociations. For each type, Huckel molecular orbital theory is used to calculate the π-electron energy difference between reactant and product. This difference is then used to calculate relative bond dissociation enthalpies. Predictions are also made of C−H bond dissociation enthalpies at the perimeters of infinite graphite layers having several different edge structures