Spectroscopic calculation of CH bond dissociation energies for the bromo derivatives of alkanes,alkenes, and arenes

The CH bond dissociation energies were determined for the bromo derivatives of methane, ethane, propane, cyclopropane, ethane, propene, and benzene by the spectroscopic and quantum-chemical methods. The spectroscopic values of the CH bond dissociation energies were obtained from the fundamental absorption bands by the variational method in an anharmonic approximation using the Morse-harmonic basis. Quantum-chemical calculations were performed using the 6-311G(3df, 3pd)/B3LYP basis. The resulting tendencies of variation of the bond dissociation energies due to changes in the molecular structure are discussed.