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Journal of Structural Chemistry

, Volume 48, Issue 4, pp 600–606 | Cite as

Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives

  • L. A. Gribov
  • I. A. Novakov
  • A. I. Pavlyuchko
  • E. V. Vasiliev
Article

Abstract

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.

Keywords

anharmonic calculation bond dissociation energy chloro derivatives ethane propene benzene 

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Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • L. A. Gribov
    • 1
  • I. A. Novakov
    • 2
  • A. I. Pavlyuchko
    • 2
  • E. V. Vasiliev
    • 2
  1. 1.V. I. Vernadskii Institute of Geochemistry and Analytical ChemistryMoscow
  2. 2.Volgograd State Technical UniversityVolgograd

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