Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

Ahmed Y. Musa; Abu Bakar Mohamad; Abdul Amir H. Kadhum; Mohd Sobri Takriff; Waleed Ahmoda

Journal of Industrial and Engineering Chemistry, Vol.18, No.1, 551-555, January, 2012

DOI10.1016/j.jiec.2011.11.131 Export Citation

Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid

Ahmed Y. Musa^†, Abu Bakar Mohamad, Abdul Amir H. Kadhum, Mohd Sobri Takriff, and Waleed Ahmoda

Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, 43600 Selangor, Malaysia

E-mail:

Quantum chemical calculations were performed on ten thio compounds using semi-empirical method PM3 within program package of Material Studio 5.5. The effect of molecular structure on the corrosion inhibition efficiency was investigated using the quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, (LUMO.HOMO) energy gap, dipole moment (l) and fraction of electron transfer (DN) were calculated and discussed. A relationship between the corrosion inhibition efficiency and several quantum parameters was established with coefficient correlation (R2) of 0.8894.

Keywords:PM3;Acid inhibition;QSAR

[References]

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[Referenced By]

[1] Shin AS, Shon MY, J. Ind. Eng. Chem., 16(6), 884 (2010)

[2] Ju H, Kai Z, Li Y, Corros. Sci., 50, 865 (2008)

[3] Eddy NO, Ebenso EE, Ibok UJ, J. Argent. Chem. Soc., 97, 178 (2009)

[4] Fang J, Li J, J. Mol. Struct. (THEOCHEM)., 593, 179 (2002)

[5] Ajmal M, Mideen AS, Quaraishi MA, Corros. Sci., 36, 79 (1994)

[6] Elayyachy M, El Idrissi A, Hammouti B, Corros. Sci., 48, 2470 (2006)

[7] Ozcan M, Dehri I, Erbil M, Appl. Surf. Sci., 236(1-4), 155 (2004)

[8] Hosseini SMA, Azimi A, Corros. Sci., 51, 728 (2009)

[9] Musa AY, Kadhum AH, Mohamad A, Takriff MS, Daud A, Kamarudin SK, Corros. Sci., 52, 526 (2010)

[10] Joseph B, John S, Joseph A, Narayana B, Ind. J. Chem. Technol., 17, 366 (2010)

[11] Zhang SG, Lei W, Xia MZ, Wang FY, J. Mol. Struct. (THEOCHEM)., 732, 173 (2005)

[12] Bereket G, O¨ g˘retir C, O¨ zs¸ ahin C, J. Mol. Struct. (THEOCHEM)., 663, 39 (2003)

[13] Martinez S, Tagljar I, J. Mol. Struct. (THEOCHEM)., 640, 167 (2003)

[14] Bereket G, Hur E, O¨ zs¸ ahin C, J. Mol. Struct. (THEOCHEM)., 578, 79 (2002)

[15] O¨ g˘retir C, O¨ zs¸ ahin C, Bereket G, J. Mol. Struct. (THEOCHEM)., 488, 223 (1999)

[16] Khaled KF, Appl. Surf. Sci., 255(5), 1811 (2008)

[17] Obot IB, Obi-Egbedi NO, Corros. Sci., 52, 657 (2010)

[18] Zhao P, Liang Q, Li Y, Appl. Surf. Sci., 252(5), 1596 (2005)

[19] Alvarez PM, Garcia-Araya JF, Beltran FJ, Masa FJ, Medina F, J. Colloid Interface Sci., 283(2), 503 (2005)

[20] Li Y, Zhao P, Liang Q, Hou BR, Appl. Surf. Sci., 252(5), 1245 (2005)

[21] Lendvay-Gyrik G, Meszaros G, Lengyel B, Lendvay G, Corros. Sci., 45, 1685

[22] Lukovits I, Ka´lma´ n E, Zucchi F, Corrosion., 57, 3 (2001)

[23] Musa AY, Kadhum AH, Mohamad A, Takriff MS, Corros. Sci., 52, 3331 (2010)

[24] Ebenso EE, Arslan T, Kandemirli F, Love, C. Ogretir I, Saracoglu M, Umoren SA, Int. J. Quantum Chem., 110, 2614 (2010)

[25] El Ashry ESH, El Nemr A, Esawy SA, Ragab S, Electrochim. Acta, 51(19), 3957 (2006)