Russian Chemical Bulletin

, Volume 43, Issue 7, pp 1186–1190 | Cite as

Eletronic structure of monosubstituted benzenes and X-ray emission spectroscopy

2. Benzonitrile
  • V. D. Yumatov
  • N. F. Salakhutdinov
Physical Chemistry


The electronic structure of benzonitrile has been studied by X-ray spectroscopy. N-Kα and C-Kα spectra were recorded. The corresponding theoretical spectra were constructed on the basis of MNDO calculations. The molecular orbitals (MO) of benzonitrile have been compared with those of benzene and hydrogen cyanide. The pπ-pπ-interaction between the phenyl fragment and the cyano group has been studied. The contribution of the latter to the highest occupied orbitals of the molecule was shown to be small.

Key words

X-ray emission N-Kα-spectra C-Kα-spectra MNDO benzonitrile 


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Copyright information

© Plenum Publishing Corporation 1995

Authors and Affiliations

  • V. D. Yumatov
    • 1
  • N. F. Salakhutdinov
    • 2
  1. 1.Institute of Inorganic ChemistrySiberian Branch of the Russian Academy of SciencesNovosibirskRussian Federation
  2. 2.Novosibirsk Institute of Organic ChemistrySiberian Branch of the Russian Academy of SciencesNovosibirskRussian Federation

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