Theoretical study of corrosion inhibition of amides and thiosemicarbazones

Corrosion Science

Volumn 49, Issue 5, 2007, Pages 2118-2130

  Kandemirli, Fatma ^a   Sagdinc, Seda ^a  

^a KOCAELI UNIVERSITY   (Turkey)

Author keywords

B. Ab initio calculations; B. DFT; B. MNDO; C. Corrosion inhibitors

Indexed keywords

COMPUTATION THEORY; CORROSION INHIBITORS; DENSITY FUNCTIONAL THEORY; SYNTHESIS (CHEMICAL);

QUANTUM CHEMICAL CALCULATIONS; THIOSEMICARBAZONES;

AMIDES;

AMIDES; COMPUTATION THEORY; CORROSION INHIBITORS; DENSITY FUNCTIONAL THEORY; SYNTHESIS (CHEMICAL);

EID: 33847666373     PISSN: 0010938X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.corsci.2006.10.026     Document Type: Article

References (21)

1. Ajmal M., Mideen A.S., and Quraishi M.A. 2-hydrazi{dotless}no-6-methyl-benzothiazole as an effective inhibitor for the corrosion of mild-steel in acidic solutions. Corros. Sci. 36 (1994) 79-84
2. Fang J., and Li J. Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides. J. Mol. Struct. 593 (2002) 179-185
3. Ita B.I., and Offlong O.E. Inhibition of steel corrosion in hydrochloric acid by pyridoxal, 4-methylthiosemicarbazide, pyridoxal-(4-methylthiosemicarbazone) and its Zn(II) complex. Mater. Chem. Phys. 48 (1997) 164-169
4. Martinez S. Inhibitory mechanism of mimosa tannin using molecular modeling and substitutional adsorption isotherms. Mater. Chem. Phys. 77 (2003) 97-102
5. Ashassi-Sorkhabi H., Shaabani B., and Seifzadeh D. Effect of some pyrimidinic Schiff bases on the corrosion of mild steel in hydrochloric acid solution. Electrochim. Acta 50 (2005) 3446-3452
6. Bereket G., Ogretir C., and Yurt A. Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc. J. Mol. Struct. (Theochem.) 571 (2001) 139-145
7. Khalil N. Quantum chemical approach of corrosion inhibition. Electrochim. Acta 48 (2003) 2635-2640
8. Costa J.M., and Lluch J.M. The use of quantum mechanics calculations for the study of corrosion inhibitors. Corros. Sci. 24 (1984) 924-933
9. Ebenso E.E., Ekpe U.J., Ita B.I., Offiong O.E., and Ibok U.J. Effect of molecular structure on the effciency of amides and thiosemicarbazones used for corrosion inhibition of mild steel in hydrochloric acid1. Mater. Chem. Phys. 60 (1999) 79-90
10. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision B.05 (2004), Gaussian, Inc., Wallingford CT
11. McLean A.D., and Chandler G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11-18. J. Chem. Phys. 72 (1980) 5639
12. McGrath M.P., and Radom L. Extention of Gaussian-1 (G1) theory to bromine-containig molecules. J. Chem. Phys. 94 (1991) 511
13. Bartlett R.J. many-body perturbation-theory and coupled cluster theory for electron correlation in molecules. Ann. Rev. Phys. Chem. 32 (1981) 359
14. D.C. Young, A Practical Guide for Applying Techniques to Real-World Problems Computational Chemistry, Copyright John Wiley & Sons, Inc. ISBNs: 0-471-33368-9 (Hardback); 0-471-22065-5 (Electronic) 2001.
15. Dewar M.J.S., and Thiel W. Ground states of molecules, 38. The MNDO method. Approximations and parameters. J. Am. Chem. Soc. 99 (1977) 4899-4907
16. Petersson G.A., Bennett A., Tensfeldt T.G., Al-Laham M.A., Shirley W.A., and Mantzaris J. A complete basis set model chemistry. 1. The total energies of closed-shell atoms and hydrides of the 1st-row elements. J. Chem. Phys. 89 (1988) 2193
17. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98 (1993) 5648
18. Lee C., Yang W., and Parr R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B41 (1988) 785
19. Stevens P.J., Devlin F.J., Chablowski C.F., and Frisch M.J. Ab-initio calculation of vibrational absorption and circular-dichroism spectra using density-functional force-fields. J. Phys. Chem. 80 (1994) 11623
20. Young D.C. Computational Chemistry. A Practical Guide for Applying Techniques to Real-World Problems Cytoclonal Pharmaceutics Inc (2001), John Wiley & Sons Inc., New York
21. Fleming I. Frontier Orbitals and Organic Chemical Reactions (1987), Wiley, Chichester