Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid

Journal of Molecular Structure

Volumn 1002, Issue 1-3, 2011, Pages 86-96

  Obi Egbedi, N O ^a   Obot, I B ^b   El Khaiary, Mohammad I ^c  

^a UNIVERSITY OF IBADAN   (Nigeria)

^b UNIVERSITY OF UYO   (Nigeria)

^c Alexandria University The Faculty Of Engineering   (Egypt)

Author keywords

Corrosion inhibitors; Density functional theory (DFT); Mild steel; Quantum chemistry; Statistical analysis; Sulphuric acid

Indexed keywords

A-DENSITY; AQUEOUS PHASE; B3LYP/6-31G; CORROSION INHIBITION EFFICIENCY; DENSITY FUNCTIONAL THEORY (DFT); ELECTRON TRANSFER MECHANISMS; ELECTROPHILICITY INDEX; EXPERIMENTAL DATA; INHIBITION EFFECT; INHIBITION EFFICIENCY; INTERACTION MECHANISMS; MOLECULAR AREAS; MOLECULAR VOLUME; NON-LINEAR; ORGANIC MOLECULES; PROTONATED; QUANTUM CHEMICAL INVESTIGATION; QUANTUM CHEMICAL PARAMETERS; STEEL SURFACE; TOTAL ENERGY;

CARBON STEEL; CHEMICAL ANALYSIS; CORROSION PREVENTION; CORROSION RESISTANCE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; QUANTUM EFFICIENCY; REGRESSION ANALYSIS; SULFURIC ACID; SURFACE STRUCTURE;

CORROSION INHIBITORS;

EID: 80052273372     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.07.003     Document Type: Article

References (53)

1. E.E. Foad El Sherbini Mater. Chem. Phys. 60 1999 286
2. I.B. Obot, N.O. Obi-Egbedi, and N.W. Odozi Corros. Sci. 52 2010 923
3. I.B. Obot, and N.O. Obi-Egbedi Corros. Sci. 52 2010 282
4. I.B. Obot, and N.O. Obi-Egbedi Surf. Rev. Lett. 15 6 2008 903
5. I.B. Obot, and N.O. Obi-Egbedi Colloids Surf. A: Physicochem. Eng. Aspects 330 2008 207
6. G. Gece Corros. Sci. 50 2008 298
7. G. Bereket, C. Ogretir, and A. Yurt J. Mol. Struct. (Theochem) 571 2001 13
8. M.K. Awad J. Electroanal. Chem. 567 2004 219
9. M.K. Awad, F.M. Mahgoub, and M.M. El-iskandrani J. Mol. Struct. (Theochem) 531 2000 105
10. I.B. Obot, and N.O. Obi-Egbedi Corros. Sci. 52 2010 657
11. G. Gao, and C. Liang Electrochim. Acta 52 2007 4554
12. A.Y. Musa, A.H. Kadhum, A.B. Mohamad, A.B. Rohoma, and H. Mesmari J. Mol. Struct. 969 2010 233
13. H. Ju, Z. Kai, and Y. Li Corros. Sci. 50 2008 865
14. E.E. Ebenso, D.A. Isabirye, and N.O. Eddy Int. J. Mol. Sci. 11 2010 2473
15. T. Arslan, F. Kandemirli, E.E. Ebenso, I. Love, and H. Alemu Corros. Sci. 51 2009 35
16. M. Ozcan J. Solid State Electrochem. 12 2008 1653
17. S. Zor, F. Kandemirli, and M. Bingul Prot. Met. Phys. Chem. Surf. 45 2009 46
18. D.Q. Zhang, Q.R. Cai, L.X. Gao, and K.Y. Lee Corros. Sci. 50 2008 3615
19. J. Cruz, T. Pandiyan, and E. Garcia-Ochoa J. Electroanal. Chem. 583 2005 8
20. M.V. Ignatushchenko, R.W. Winter, and M. Riscoe Am. J. Trop. Med. Hyg. 62 1 2000 77
21. N.O. Obi-Egbedi, and I.B. Obot Arab. J. Chem. 2010 10.1016/j.arabjc.2010. 08.004
22. I.B. Obot, and N.O. Obi-Egbedi Curr. Appl. Phys. 2010 10.1016/j.cap.2010.08.007
23. N.O. Obi-Egbedi, and I.B. Obot Arab. J. Chem. 2010 10.1016/j.arabjc.2010. 10.004
24. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785
25. Spartan, 06 Wavefunction, Inc. Irvine, CA: Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, A.T.B. Gilbert, L.V. Slipehenko, S.V. Levehenko, D.P. O'Neill, R.A. DiStasio Jr., R.C. Lochan, T. Wang, G.J.O. Beran, N.A. Besley, J.M. Herbert, C.Y. Lin, T. Van Voorhis, S.H. Chien, A. Sodt, R.P. Steele, V.A. Rassolov, P.E. Maslen, P.P. Korambath, R.D. Adamson, B. Austin, J. Baker, E.F.C. Byrd, H. Dachsel, R.J. Doerksen, A. Dreuw, B.D. Dunietz, A.D. Dutoi, T.R. Furlani, S.R. Gwaltney, A. Heyden, S. Hirata, C.P. Hsu, G. Kedziora, R.Z. Khalliulin, P. Klunzinger, A.M. Lee, M.S. Lee, W.Z. Liang, I. Lotan, N. Nair, B. Peters, E.I. Proynov, P.A. Pieniazek, Y.M. Rhee, J. Ritchie, E. Rosta, C.D. Sherrill, A.C. Simmonett, J.E. Subotnik, H.L. Woodcock III, W. Zhang, A.T. Bell, A.K. Chakraborty, D.M. Chipman, F.J. Keil, A. Warshel, W.J. Hehre, H.F. Schaefer, J. Kong, A.I. krylov, P.M.W. Gill, and M. Head-Gordon Phys. Chem. Chem. Phys. 8 2006 3172
26. R.G. Parr, R.A. Donnelly, M. Levy, and W.E. Palke J. Chem. Phys. 68 1978 3801
27. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512
28. I. Lukovits, E. Kalman, and F. Zucchi Corrosion (NACE) 57 2001 3
29. M.J.S. Dewar, and W. Thiel J. Am. Chem. Soc. 85 1963 3533
30. P.K. Chattaraj, U. Sarkar, and D.R. Roy Chem. Rev. 106 2006 2065
31. A. Lesar, and I. Milosev Chem. Phys. Lett. 483 2009 198
32. B. Gomez, N.V. Likhanova, M.A. Dominguez-Aguilar, R. Martinez-Palou, A. Vela, and J.L. Gazquez J. Phys. Chem. B 110 2006 8928
33. X. Li, S. Deng, H. Fu, and T. Li Electrochim. Acta 54 2009 4089
34. S. Ghareba, and S. Omanovic Corros. Sci. 52 2010 2104
35. E.E. Ebenso, T. Arslan, F. Kandemirli, N. Caner, and I. Love Int. J. Quant. Chem. 110 2009 1003
36. W. Li, Q. He, S.T. Zhang, C. Pie, and B. Hou J. Appl. Electrochem. 38 2008 289
37. A.S. Fouda, A.A. Al-Sarawy, and E.E. El-Katori Desalination 201 2006 1
38. G. Gece, and S. Bilgic Corros. Sci. 51 2009 1876
39. I. Ahamad, R. Prasad, and M.A. Quraishi Corros. Sci. 52 2010 1472
40. M.K. Awad, M.R. Mustafa, and M.M. Abo Elnga J. Mol. Struct. (Theochem) 959 2010 66
41. R.G. Pearson Inorg. Chem. 27 1986 734
42. E. Koch Propellants Explos. Pyrotech. 30 2005 5
43. X. Li, S. Deng, H. Fu, and T. Li Electrochim. Acta 54 2009 4089
44. R. Hasanov, M. Sadikglu, and S. Bilgic Appl. Surf. Sci. 253 2007 3913
45. M. Sahin, G. Gece, E. Karci, and S. Bilgic J. Appl. Electrochem. 38 2008 809
46. H. Ma, S. Chen, Z. Liu, and Y. Sun J. Mol. Struct. (Theochem) 774 2006 19
47. D.X. Wang, and H.M. Xiao J. Mol. Sci. 16 2000 102
48. D. Turcio-Ortega, T. Pandiyan, J. Cruz, and E. Garcia-Ochoa J. Phys. Chem. C 111 2007 9853
49. E. Jamalizadeh, S.M.A. Hosseini, and A.H. Jafari Corros. Sci. 51 2009 1428
50. M. Karelson, V.S. Lobanov, and A.R. Katritzky Chem. Rev. 96 1996 1027
51. I. Lukovitis, I. Bako, A. Shaban, and E. Kalman Electrochim. Acta 43 1998 131
52. J.L. Hintze NCSS User's Guide 2006 NCSS Kaysville, USA
53. K.P. Burnham, and D.R. Anderson Model Selection and Inference: A Practical Information-Theoretic Approach, second ed. 2002 Springer-Verlag New York