ABSTRACT
Bond Dissociation Energies of C-H bonds that are located in a variety of hydrocarbons are calculated. A comparative study with experimental data is conducted to determine accurate methods for the determination of BDEs. Various types of radicals at substuted aromatics are considered that typically comprise primary, secondary and tertiary alkylic, allylic, phenylic and vinylic bonds. The influence of the molecular size and local environment on the bond strength is studied in a set of polyaromatic hydrocarbon aryl radicals.
