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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
L. A. Gribov and A. I. Pavlyuchko, Variational Methods for Solving Anharmonic 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, J. Struct. Chem., 44, No. 6, 951–960 (2003).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., 961–969.
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., 45, No. 5, 771–777 (2004).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, et al., ibid., No. 6, 951–959.
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and I. V. Kuchurov, ibid., 47, No. 4, 629–634 (2006).
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and E. V. Vasiliev, ibid., 635–641.
L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and O. Yu. Shumovskii, J. Struct.Chem., 47, No. 3, 400–406.
M. A. El’yashevich, Atomic and Molecular Spectroscopy [in Russian], GIFML, Moscow (1962).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
A. A. Radtsig and B. M. Smirnov, Atomic and Molecular Physics. Handbook [in Russian], Atomizdat, Moscow (1980).
V. N. Kondratiev (ed.), Chemical Bond Cleavage Energies. Ionization Potentials and Electron Affinities [in Russian], Nauka, Moscow (1974).
V. V. Takhistov, Organic Mass Spectroscopy [in Russian], Nauka, Leningrad (1990).
V. A. Rabinovich and Z. Ya. Khavin, Concise Handbook in Chemistry [in Russian], Khimiya, Leningrad (1978).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text Copyright © 2007 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and E. V. Vasiliev
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 4, pp. 650–656, July–August, 2007.
Rights and permissions
About this article
Cite this article
Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives. J Struct Chem 48, 600–606 (2007). https://doi.org/10.1007/s10947-007-0092-y
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1007/s10947-007-0092-y