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Bereket G., Ogretir C., Yaman M., Hur E.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.625, pp.31-38, 2003 (SCI-Expanded)
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
corrosion, inhibitor, 2-mercapto pyrimidine, quantum calculations, tautomerism, IMIDAZOLE DERIVATIVES, STEEL CORROSION, INHIBITION, CINNAMALDEHYDE, HCL
Eskisehir Osmangazi University Affiliated:
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.