Abstract
The corrosion inhibition of mild steel in 1 M HCl by three substituted quinoxalinones, namely quinoxalin-2(1H)-one (Q1), 6-methylquinoxalin-2(1H)-one (Q2), and 6-nitroquinoxalin-2(1H)-one (Q3), was investigated using density functional approach B3LYP/6-31G* calculations. The calculated quantum chemical parameters are the highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), fraction of electrons transferred (ΔN), global electrophilicity (ω), polarisability (α), and total energy. All calculations have been performed by considering DFT using the GAUSSIAN03 W suite of programs. The obtained parameters are calculated and discussed.
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References
C. David Young (ed.), Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, Chap. 5 (Wiley, New York, 2001), p. 42. ISBNs: 0-471-22065-5
J.C. Crame (ed.), Essentials of Computational Chemistry, Theories and Models, Chap. 8, 2nd edn. (Wiley, New York, 2004), p. 271
A. Hinchliffe (ed.), Chemical Modelling from Atoms to Liquids (Wiley, New York, 1999), p. 4
M.G. Hosseini, M.R. Arshadi, Int. J. Electrochem. Sci. 4, 1339–1350 (2009)
M.M. Antonijevic, M.B. Petrovic, Int. J. Electrochem. Sci. 3, 1–28 (2008)
M. Elbakri, R. Touir, M. Ebn Touhami, A. Zarrouk, Y. Aouine, M. Sfaira, M. Bouachrine, A. Alami, A. El Hallaoui, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0768-6
A. Zarrouk, H. Zarrok, R. Salghi, B. Hammouti, R. Touir, I. Warad, F. Bentiss, H. Abou El Makarim, N. Benchat, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0684-9
J. Cruz, T. Pandiyan, E. Garcia-Ochoa, J. Electroanal. Chem. 583, 8–16 (2005)
J. Cruz, R. Martinez, J. Genesca, E. Garcia-Ochoa, J. Electroanal. Chem. 566, 111–121 (2004)
K. Adardour, R. Touir, M. Elbakri, Y. Ramli, M. Ebn Touhami, H. El Kafsaoui, C. Kalonji Mubengayi, E.M. Essassi, Res. Chem. Intermed. (2012). doi:10.1007/s11164-012-0934-x
K. Adardour, R. Touir, M. Ebn Touhami, M. Sfaira, H. El Kafssaoui, B. Hammouti, H. Benzaid, El.M. Essassi, Der Pharma Chem 4(4), 1485–1495 (2012)
K. Adardour, O. Kassou, R. Touir, M. Ebn Touhami, H. ElKafsaoui, H. Benzeid, El.M. Essassi, M. Sfaira, J. Mater. Environ. Sci. 1(2), 129–138 (2010)
A. El Assyry, B. Benali, Z. Lazar, A. Boucetta, K. Elblidi, B. Lakhrissi, M. Massoui, Phys. Chem. News 37, 32–37 (2007)
A. El Assyry, B. Benali, A. Boucetta, B. Lakhrissi, pending in J. Str. Chem. 54, 6 (2013)
A. El Assyry, B. Benali, Z. Lazar, A. Boucetta, B. Lakhrissi, M. Massoui, C. Jarmoumi, Phys. Chem. News 37, 38–45 (2007)
B. Benali, Z. Lazar, A. Boucetta, A. El assyry, B. Lakhrissi, M. Massoui, C. Jermoumi, D. Mondieig, Spectr. Lett. 41(2), 64–71 (2008)
D. Mondieig, Ph. Négrier, J.M. Léger, S. Massip, B. Benali, C. Jermoumi, B. Lakhrissi, X-ray Str. Anal. On-line: Anal. Sci. 26, 1–2 (2010)
C. Jarmoumi, B. Lakhrissi, D. Mondieig, P. Négrier, J.M. Léger, S. Massip, Z. Lazar, B. Benali, M. Massoui, E.M. Essassi, J. Phys. Org. Chem. 22(6), 585–592 (2009)
D. Mondieig, P. Negrier, S. Massip, J.M. Leger, C. Jarmoumi, B. Lakhrissi, J. Phys. Org. Chem. 24(12), 1193–1200 (2011)
M. Touil, N. Hajjaji, D. Sundholm, H. Rabaâ, Int. J. Quant. Chem. (2012). doi:10.1002/qua.24310
M. Touil, B. Bechem, A. Stephen, K. Hashmi, B. Engels, M.A. Omary, H. Rabaâ, J. Mol. Str. (Theochem) 957, 21–25 (2010)
Y.S. Hong, H.M. Kim, Y.T. Park, H.S. Kim, Bull. Korean Chem. Soc. 21(1), 133–136 (2000)
C.Ö. Gretir, G. Bereket, J. Mol. Struct. 488, 223–231 (1999)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, Corros. Sci. 50, 865–871 (2008)
J.W. Pomelli, P.Y. Ochterski, K. Ayala, G.A. Morokuma, P. Voth, J.J. Salvador, V.G. Dannenberg, S. Zakrzewski, A.D. Dapprich, M.C. Daniels, O. Strain, D.K. Farkas, A.D. Malick, K. Rabuck, J.B. Raghavachari, J.V. Foresman Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02 (Gaussian Inc., Pittsburgh, 2003)
S.G. Zhang, W. Lei, M.Z. Xia, F.Y. Wang, J. Mol. Struct. 732, 175–182 (2005)
M. Lashgari, M.R. Arshadi, G.A. Parsafar, Corrosion 61, 778–783 (2005)
V.S. Sastri, J.R. Perumareddi, Corrosion 53, 671 (1996)
R.G. Pearson, Inorg. Chem. 27, 734–740 (1988)
H. Chermette, J. Comput. Chem. 20, 129–154 (1999)
S. Martinez, Mater. Chem. Phys. 77, 97–102 (2002)
S. Muralidharan, K.L.N. Phani, S. Pitchumani, S. Ravichandran, V.K. Iyer, J. Electrochem. Soc. 142, 1478 (1995)
A. Majjane, D. Rair, A. Chahine, M. Et-tabirou, M. Ebn Touhami, R. Touir, Corros. Sci. 60, 98–103 (2012)
C. Cao, Corros. Sci. 29, 2073 (1996)
A.Y. Musa, A.H. Kadhum, A.B. Mohamad, A.B. Rohoma, H. Mesmari, J. Mol. Struct. 969, 233–237 (2010)
G. Gece, Corros. Sci. 50, 2981–2992 (2008)
Z. Zhou, R.G. Parr, J. Am. Chem. Soc. 112, 5720–5724 (1990)
L.F. Pacios, Z. Lazar, B. Benali, J.Mol. Str. (Theochem) 594, 89–100 (2002)
Z. Lazar, B. Benali, K. Elblidi, M. Zenkouar, B. Lakhrissi, M. Massoui, B. Kabouchi, C. Cazeau-Dubroca, J. Mol. Liq. 106(1), 89–95 (2003)
K. Ramji, D.R. Cairns, S. Rajeswari, Appl. Surf. Sci. 254, 4483 (2008)
Acknowledgments
This study was supported by the Morocco–French cooperation CNRS/CNRST No. 15817. This work is supported by Academic Sciences of Hassan II.
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El Assyry, A., Benali, B., Lakhrissi, B. et al. Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl. Res Chem Intermed 41, 3419–3431 (2015). https://doi.org/10.1007/s11164-013-1445-0
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DOI: https://doi.org/10.1007/s11164-013-1445-0