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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Original Russian Text Copyright © 2007 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and E. V. Vasiliev
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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1082–1088, November–December, 2007.
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Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic calculation of CH bond dissociation energies for the bromo derivatives of alkanes, alkenes, and arenes. J Struct Chem 48, 1015–1021 (2007). https://doi.org/10.1007/s10947-007-0165-y
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DOI: https://doi.org/10.1007/s10947-007-0165-y