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, cilt.625, ss.31-38, 2003 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 625
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(02)00742-x
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.31-38
  • Anahtar Kelimeler: corrosion, inhibitor, 2-mercapto pyrimidine, quantum calculations, tautomerism, IMIDAZOLE DERIVATIVES, STEEL CORROSION, INHIBITION, CINNAMALDEHYDE, HCL
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

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.