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Journal of Structural Chemistry

, Volume 45, Issue 6, pp 951–959 | Cite as

“Spectroscopic” Calculation of CH and NH Bond Dissociation Energies for a Series of Primary Amines

  • L. A. Gribov
  • I. A. Novakov
  • A. I. Pavlyuchko
  • V. V. Korolkov
  • B. S. Orlinson
Article

Abstract

The CH and NH bond dissociation energies were calculated by the spectroscopic method for a series of primary amines. The energies were calculated from the fundamental absorption bands in an anharmonic approximation using the Morse harmonic basis set. The results are compared with data obtained from ab initio calculations in different basis sets and experimental values. It is shown that, unlike quantum-chemical calculations, the spectroscopic method correctly reproduces the effect of the molecular structure on the CH and NH bond dissociation energies in amines.

Keywords

anharmonic calculation bond dissociation energy ab initio quantum chemical calculations 

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Copyright information

© Springer Science+Business Media, Inc. 2004

Authors and Affiliations

  • L. A. Gribov
    • 1
  • I. A. Novakov
    • 2
  • A. I. Pavlyuchko
    • 2
  • V. V. Korolkov
    • 2
  • B. S. Orlinson
    • 2
  1. 1.V. I. Vernadskii Institute of Geochemistry and Analytical ChemistryMoscowRussia
  2. 2.Volgograd State Technical UniversityVolgogradRussia

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