Spectroscopic calculation of CH bond dissociation energies for the bromo derivatives of alkanes,alkenes, and arenes |
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Authors: | L A Gribov I A Novakov A I Pavlyuchko E V Vasiliev |
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Institution: | (1) V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Moscow;(2) Volgograd State Technical University, Russia |
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Abstract: | 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. |
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Keywords: | anharmoni calculation bond dissociation energy bromo derivatives methane ethane propane cyclopropane ethane propene benzene |
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