Theoretical and Experimental Chemistry

, Volume 24, Issue 1, pp 12–18 | Cite as

Quantum chemical study of the substituent effect on pKa of molecules with conjugated bonds using the PPP method

  • Yu. B. Vysotskii
Article
  • 28 Downloads

Abstract

It is shown that the change of pKa of unsubstituted heterocyclic compounds on substitution is proportional to the difference of the residual π-electron charges at the position where the functional group is introduced in the unsubstituted heterobase and its conjugated acid.

Keywords

Heterocyclic Compound Chemical Study Substituent Effect Quantum Chemical Study Unsubstituted Heterocyclic Compound 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Publishing Corporation 1988

Authors and Affiliations

  • Yu. B. Vysotskii
    • 1
  1. 1.Institute of Physical Organic Chemistry and Coal ChemistryAcademy of Sciences of the Ukrainian SSRDonetsk

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