CORRELATIONS OF THE PHYSICOCHEMICAL PARAMETERS OF AZAINDOLES WITH THEIR REACTIONS

Authors

  • Дж. А. Кереселидзе Тбилисский государственный университет им. И. Джавахишвили, Тбилиси 0128
  • З. В. Пачулия I. Javakhishvili State University, Tbilisi 0128
  • T. Ш. Заркуа I. Javakhishvili State University, Tbilisi 0128
  • Ш. А. Самсония I. Javakhishvili State University, Tbilisi 0128

DOI:

https://doi.org/10.1007/7897

Keywords:

azaindoles, dipole moments, atomic charges, correlations, proton transfer, semiempirical quantum-chemical calculations, bond orders, ionization potentials, electron affinities, enthalpies of formation

Abstract

Using the AM1 semiempirical quantum method the enthalpies of formation, ionization energies, electron affinities, energy differences between highest occupied and lowest unoccupied orbitals, atomic charges, bond  orders,  and  dipole  moments have been calculated for 4-, 5-, 6-, and 7-azaindoles. A correlation has been built up between the calculated physicochemical parameters and the Hammett para-substituent and inductive constants. The 1H to 7H proton transfer in 7-azaindole has been quantitatively described.

How to Cite
Kereselidze, J. A.; Pachuliya, Z. V.; Zarkuya, T. Sh.; Samsoniya, Sh. A.  Chem. Heterocycl. Compd. 2006, 42, 918. [Khim. Geterotsikl. Soedin. 2006, 1062.]

For this article in the English edition see DOI 10.1007/s10593-006-0181-4


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Published

2023-06-29

Issue

No. 7 (2006)

Section

Original Papers