Theoretical and Experimental Chemistry

, Volume 5, Issue 6, pp 529–532 | Cite as

The electronic structure of protonated forms of azaindoles

  • D. A. Bochvar
  • A. A. Bagatur'yants


The Pariser-Parr-Pople (PPP) method has been applied to protonated 4-, 5-, 6-, and 7-azaindoles, and the results are compared with published ones [1] for indole and azaindoles. These show that protonation and solvation at the N in the six-membered ring can play a major part in the chemical behavior of the azaindoles. The differences between the compounds are due to induction rather than to differences in the structure of the π-system. The method of restricted configuration interaction (RCI) has been used to calculate the energies of the lowest π-π transitions.


Indole Major Part Protonated Form Configuration Interaction Chemical Behavior 
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    D. A. Bochvar and A. A. Bagatur'yants, TEKh [Theoretical and Experimental Chemistry], 3, 793, 1967.Google Scholar
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    D. A. Bochvar, A. A. Bagatur'yants, et al., Izv. AN SSSR, ser. khim., no. 2, 354, 1966.Google Scholar
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    T. K. Adler and A. Albert, J. Chem. Soc., 1794, 1960.Google Scholar
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    L. N. Yakhontov, M. Ya. Uritskaya, and M. V. Rubtsov, KhGS [Chemistry of Heterocyclic Compounds], 918, 1965.Google Scholar
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    D. A. Bochvar and A. A. Bagatur'yants, TEKh [Theoretical and Experimental Chemistry], 5, 19, 1969.Google Scholar

Copyright information

© Consultants Bureau 1972

Authors and Affiliations

  • D. A. Bochvar
    • 1
  • A. A. Bagatur'yants
    • 1
  1. 1.Institute of Heteroorganic CompoundsAS USSRMoscow

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