Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives
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CH bond dissociation energies have been determined by spectroscopic and quantum-chemical calculations for ethane, propene, and benzene chlorine derivatives. The spectroscopic values of CH bond dissociation energies were obtained from the fundamental absorption bands in an anharmonic approximation using the variation method and the Morse harmonic basis. Quantum-chemical calculations were carried out using the 6-311G(3df,3pd)/B3LYP basis. The resulting tendencies of variation of bond dissociation energies are discussed in relation to changes in the structure of the molecule.
Keywordsanharmonic calculation bond dissociation energy chloro derivatives ethane propene benzene
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