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Spectroscopic Calculation of CH Bond Dissociation Energies for Aliphatic Nitriles

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Abstract

The CH bond dissociation energies were calculated spectroscopically for acetonitrile, propionitrile, isobutyronitrile, and trimethylacetonitrile from the fundamental absorption bands in the anharmonic approximation using the variational technique with the Morse-harmonic basis set. A similar calculation was carried out for various associates of acetonitrile. Due to this, CH bond dissociation energies were determined for the liquid state of acetonitrile.

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Authors and Affiliations

  1. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Moscow, Russia

    L. A. Gribov

  2. Volgograd State Technical University, Volgograd, Russia

    I. A. Novakov, A. I. Pavlyuchko, V. V. Korolkov & B. S. Orlinson

Authors
  1. L. A. Gribov
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  2. I. A. Novakov
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  3. A. I. Pavlyuchko
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  4. V. V. Korolkov
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  5. B. S. Orlinson
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Additional information

Original Russian Text Copyright © 2004 by L. A. Gribov, I. A. Novakov, A. I. Pavlyuchko, V. V. Korolkov, and B. S. Orlinson

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Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 816–821, September–October, 2004.

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Gribov, L.A., Novakov, I.A., Pavlyuchko, A.I. et al. Spectroscopic Calculation of CH Bond Dissociation Energies for Aliphatic Nitriles. J Struct Chem 45, 771–777 (2004). https://doi.org/10.1007/s10947-005-0057-y

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  • DOI: https://doi.org/10.1007/s10947-005-0057-y

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