Tautomeric studies on 2-mercapto pyrimidines and their significance in corrosion process


Bereket G., Ogretir C., Yaman M. , Hur E.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.625, pp.31-38, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 625
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(02)00742-x
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.31-38
  • Keywords: corrosion, inhibitor, 2-mercapto pyrimidine, quantum calculations, tautomerism, IMIDAZOLE DERIVATIVES, STEEL CORROSION, INHIBITION, CINNAMALDEHYDE, HCL

Abstract

Thermodynamic parameters of some 2-mercapto pyrimidine derivatives were calculated by semi-empirical quantum chemical calculation methods. Full geometry optimization of the molecules in aqueous phase were made and any possible parallelism with the reported experimental data were searched The observed confidence levels of correlations for both tautomerism and corrosion process were satisfactory. (C) 2002 Published by Elsevier Science B.V.