Advertisement

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

Abstract

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 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    V. D. Yumatov and N. F. Salakhutdinov,Izv. Akad. Nauk, Ser. Khim., 1994, 1033 [Russ. Chem. Bull., 1994,43, 968 (Engl. Transl.)].Google Scholar
  2. 2.
    I. W. Ruderman, K. J. Ness, and J. C. Lindsay,Appl. Phys. Lett., 1965,7, 17.Google Scholar
  3. 3.
    V. D. Yumatov, Ph. D. (Chem.) Thesis, Inst. of Inorganic Chemistry, Siberian Branch, USSR Acad. Sci., Novosibirsk, 1976 (in Russian).Google Scholar
  4. 4.
    V. D. Yumatov, A. V. Okotrub, L. N. Mazalov, G. S. Belikova, and T. M. Okhrimenko,Zh. Strukt. Khim., 1985,26, No 4, 59 [J. Struct. Chem., 1985,26 (Engl. Transl.)].Google Scholar
  5. 5.
    J. A. Bearden,Rev. Mod. Phys., 1967,39, 78.Google Scholar
  6. 6.
    K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata,Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, Japan Scientific Societies Press, Tokyo, Halsted Press, New York, 1981, 270.Google Scholar
  7. 7.
    W. L. Jolly, K. D. Bomben, and C. J. Eyermann,Atom. Data and Nucl. Data Tables, 1984,31, 433.Google Scholar
  8. 8.
    J. W. Rabalais and R. J. Colton,J. Electron Spectrosc. and Relat. Phenom., 1972/73,1, 83.Google Scholar
  9. 9.
    G. Bieri, L. Åsbrink, and W. von Niessen,J. Electron Spectrosc. and Relat. Phenom., 1982,27, 129.Google Scholar
  10. 10.
    M. H. Palmer, W. Moyes, and M. Spiers,J. Mol. Struct., 1980,62, 165.Google Scholar
  11. 11.
    V. V. Murakhtanov, L. N. Mazalov, and L. G. Bulusheva,Zh. Strukt. Khim., 1989,30, No. 2, 31 [J. Struct. Chem., 1989,30 (Engl. Transl.)].Google Scholar
  12. 12.
    L. N. Mazalov and V. D. Yumatov, inElektronnoe stroenie ekstragentov [The Electronic Structure of Extragents], Nauka, Novosibirsk, 1984, 26 (in Russian).Google Scholar

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

Personalised recommendations