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Tautomeric studies on 2-mercapto pyrimidines and their signiﬁcance in corrosion process G. Bereket * , C. O ¨ g ˘ retir, M. Yaman, E. Hu ¨ r Department of Chemistry, F aculty of Arts a nd Science, Osmangazi University, Eskis ¸ehir 26480, Turkey Received 30 August 2002; accepted 11 October 2002 Abstract Thermodyna mic parameters of some 2-mer capto pyrimidine derivati ves were calcu late d by semi -empi rica l quantum chemical calculation methods. Full geometry optimization of the molecules in aqueous phase were made and any possible paral lelism with the repor ted exper imen tal data were searched The observed conﬁd ence levels of correlatio ns for both tautomerism and corrosion process were satisfactory. q 2002 Published by Elsevier Science B.V. Keywords: Corrosion; Inhibitor; 2-Mercapto pyrimidine; Quantum calculations; Tautomerism 1. Introduction Sulphuric acid solutions have been used for some treatments of metallic materials. Inhibiting action of several families of organic compounds were reported in literature. Inhibitors should be added in order to prevent corrosion and acid consumption during these treatments. The compounds usually reported are the conve ntion al sulp hur conta ining inhi bitor s such as thiourea derivatives, aliphatic mercaptans and gener- ally the heter ocycl ic substances containin g sulp hur atoms in the ring or – SH substi tuent s in the latera l cha ins . Amo ng the nit rog en con tai nin g compou nds the quaternary ammonium cations having halide ion as a counterion have been the most used [1–3]. Several derivatives of 2-mercapto pyrimidine ( Table 1) have been studied as corrosion inhibitors for ARMCO iron in 1 M sulphuric acid solution. Among the studied pyrimidine deriv atives 2-mercaptopyrimidine, 2,4- dimercaptopyrimidi ne and 2-mercapto-4-methy lpyr- imidi ne has bee n found to beh ave as inhib ito r. Whe reas the remaining stu die d compounds were fou nde d to acc eler ate the cor ros ion . Acc ele rat ing ef fect of these compounds was devoted to the pr es ence of –OH or –NH 2 in 4 posi tion of heterocyclic ring, which presumably stabilize thione form. The decomposition of this form in acid solution occurs with removal of the sulphur atom as H 2 S which stimulate iron dissolution. Conve rsely , deriv ative s having –CH 3 or –SH in 4-position of the ring found to stabilize the mercapto form instead of thione form and inhibi ting ef fect of these compounds were explained by presence of mercapto group at 2-position 0166-1280/03/$ - see front matter q 2002 Published by Elsevier Science B.V. PII: S0166-128 0(02)0074 2-X Journal of Molecular Structure (Theochem) 625 (2003) 31–38 www.elsevier.com/locate/theochem * Corresponding author. Tel.: þ 90-222-229 0433; fax: þ 90-222- 2393578. E-mail address: [email protected] (G. Bereket).

Tautomeric Studies on 2-Mercapto

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