Journal of Structural Chemistry

, Volume 47, Issue 4, pp 635–641

Spectroscopic calculation of CH bond dissociation energy in the series of chloro derivatives of methane, ethane, and propane

  • L. A. Gribov
  • I. A. Novakov
  • A. I. Pavlyuchko
  • E. V. Vasil’ev
Article

DOI: 10.1007/s10947-006-0350-4

Cite this article as:
Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. J Struct Chem (2006) 47: 635. doi:10.1007/s10947-006-0350-4

Abstract

The bond-dissociation energy of CH bonds in chloro derivatives of methane, ethane, and propane has been determined by spectroscopic and quantum chemical methods. Spectroscopic values for CH bond dissociation energy were computed, basing on fundamental absorption bands in the anharmonic approximation, by the variational method with the use of the Morse anharmonic basis. Quantum chemical computations were performed using the basis 6-311G(3df, 3pd)/B3LYP. There are discussed the obtained regularities of changes in the bond dissociation energy when the structure of a molecule is changed.

Keywords

anharmonic calculation bond dissociation energy chloro derivatives methane ethane propane 

Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • L. A. Gribov
    • 1
  • I. A. Novakov
    • 2
  • A. I. Pavlyuchko
    • 2
  • E. V. Vasil’ev
    • 2
  1. 1.V. I. Vernadsky Institute of Geochemistry and Analytical ChemistryMoscow
  2. 2.Volgograd State Technical UniversityVolgograd

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