The acidities of some indoles

Hur D., Guven A.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 583
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(01)00682-0
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1-18
  • Anahtar Kelimeler: indole, tautomeric, semiempirical
  • Anadolu Üniversitesi Adresli: Hayır

Özet

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.