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

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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.

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Original Russian Text Copyright © 2006 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, and E. V. Vasil’ev

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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 4, pp. 654–660, May–June, 2006.

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Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic calculation of CH bond dissociation energy in the series of chloro derivatives of methane, ethane, and propane. J Struct Chem 47, 635–641 (2006). https://doi.org/10.1007/s10947-006-0350-4

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  • DOI: https://doi.org/10.1007/s10947-006-0350-4

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