Abstract
The bond-dissociation energy of CH bonds in molecules of the ethylene homological series has been determined by spectroscopic and quantum chemical methods. Spectroscopic values for the CH bond dissociation energy were calculated based on the fundamental absorption bands in the anharmonic approximation by the variation method using the Morse anharmonic basis. Quantum chemical computations were performed with 6-311G(3d, 3p)/B3LYP basis. There are discussed the obtained regularities of changes in the bond dissociation energy when the structure of a molecule is changed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
V.N. Kondrat’ev (ed.), Breakage Energies of Chemical Bonds. Ionization Potentials and Electron Affinity [in Russian], Nauka, Moscow (1974).
V. V. Takhistov, Organic Mass-spectrometry [in Russian], Nauka, Leningrad (1990).
M. A. El’yashevich, Atomic and Molecular Spectroscopy [in Russian], GIFML, Moscow (1962).
S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys., 105, 8103–8110 (1996).
J. D. D. Martin and J. W. Hepburn, ibid., 109, 8139–8142 (1998).
R. C. Shiell, X. K. Hu, Q. J. Hu, and J. W. Hepburn, J. Phys. Chem. A., 104, 4339–4342 (2000).
D. Ponomarev and V. Takhistov, J. Mol. Struct., 435, 256–274 (1997).
Y. D. Orlov, G. Bouchoux, V. Takhistov, et al., ibid., 608, 109–122 (2002).
A. V. Golovin and V. V. Takhistov, ibid., 701, 57–91 (2004).
A. V. Golovin and V. V. Takhistov, ibid., 734, 219–233 (2005).
L. A. Gribov and A. I. Pavlyuchko, Variational Methods of Solving Anharmonical Problems in the Theory of Vibrational Spectra of Molecules [in Russian], Nauka, Moscow (1998).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and B. S. Orlinson, Zh. Strukt. Khim., 44, No 6, 1031–1041(2003).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., 1042–1051.
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., 45, No. 5, 816–821 (2004).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., 45, No. 6, 999–1007 (2004).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
Author information
Authors and Affiliations
Additional information
Original Russian Text Copyright © 2006 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and I. V. Kuchurov
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 4, pp. 648–653, May–June, 2006.
Rights and permissions
About this article
Cite this article
Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic calculation of CH bond dissociation energy for aliphatic derivatives from the ethylene series. J Struct Chem 47, 629–634 (2006). https://doi.org/10.1007/s10947-006-0349-x
Received:
Issue Date:
DOI: https://doi.org/10.1007/s10947-006-0349-x