The acidities of some indoles

Hur D., Guven A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.583, pp.1-18, 2002 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 583
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(01)00682-0
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1-18
  • Keywords: indole, tautomeric, semiempirical
  • Anadolu University Affiliated: No

Abstract

We wish to present an experimental and theoretical study for the estimation of pK(a) values of some 1-, 2- and 1,2-substituted indoles in aqueous solution by spectroscopic and semiempirical methods. The all possible tautomeric equilibria and conformers, if available, of the structures were considered to determine the most stable tautomers and conformers. The calculated pK(a) values were correlated with those found experimentally. (C) 2002 ELsevier Science B.V. All rights reserved.