DFT study for some components of olea europae

Year 2018, Volume: 1 Issue: 2, 62 - 69, 31.12.2018

Başak Doğru Mert , Mehmet Erman Mert , Birgül Yazıcı

Abstract

The hazardous
effects of corrosion influence not only metals but also environment and human health.
Furthermore, cost of corrosion deeply strokes the economics of industrialized
nations. In order to combat corrosion, especially in closed-circuit system and
metal pickling, the use of organic inhibitor compounds is the most practically
and effective method. The risk of organic inhibitors is their waste products
may have environmental hazards. Therefore, attention has been focused on “green
inhibitors” which are plant and seeds extracts, etc. Because they serve as
various sources of naturally synthesized chemical compounds which are
eco-friendly, cheap, readily available and renewable sources of materials and
can be produced by simple extraction procedures.

In this
study, adsorption and corrosion inhibition properties of olea europae
components which are green inhibitors were investigated theoretically. The molecular
optimizations were performed using the Density Functional Theory (DFT) with the
Beck’s three parameter exchange functional and the Lee–Yang–Parr non-local
correlation functional (B3LYP) with 6-311++G (d, p) basis set of atomic
orbitals as implemented in Gaussian 03 program package. The energy of highest
occupied molecular orbital (E_HOMO), energy of the lowest unoccupied
molecular orbital (E_LUMO), energy gap (∆E) between LUMO and HOMO,
dipole moment, Mulliken charges on the backbone atoms were determined. The
optimized molecular structures and HOMO, LUMO surfaces were visualized using
Gauss View program package.

Keywords

Corrosion, DFT, Olea europae

References

• [1] Rose, K., Kim, B., Rajagopal, K., Arumugam, S., Devarayan, S. (2016). Surface protection of steel in acid medium by Tabernaemontana divaricata extract: Physicochemical evidence for adsorption of inhibitor. Journal of Molecular Liquids, 214, 111–116.
• [2] Soltani, N., Tavakkoli, N., Khayatkashani, M., Jalali R., Mosavizad, A. (2012). Green approach to corrosion inhibition of 304 stainless steel in hydrochloric acid solution by the extract of Salvia officinalis leaves. Corrosion Science, 62, 122-135.
• [3] Mourya, P., Banerje, S., Singh, M.M. (2014). Corrosion inhibition of mild steel in acidic solution by Tagetes erecta (Marigold flower) extract as a green inhibitor. Corrosion Science, 85, 352-363.
• [4] Anupama, K., Ramya, K., Joseph A. (2016) Electrochemical and computational aspects of surface interaction and corrosion inhibition of mild steel in hydrochloric acid by Phyllanthus amarus leaf extract (PAE). Journal of Molecular Liquids, 216, 146–155.
• [5] Ehsani, A., Kowsari, E., Boorboor Ajdari, F., Safari, R., Mohammad Shiri, H. (2018) Enhanced pseudocapacitance performance of conductive polymer electroactive film in the presence of green compound of 1-Butyl-3-methylimidazolium Chloride: Electrochemical and DFT study. Journal of Colloid and Interface Science, 512, 151-157.
• [6] Herrag, L., Hammouti, B., Elkadiri, S., Aouniti, S., Jama, C., Vezin, H., Bentiss, F. (2010) Adsorption properties and inhibition of mild steel corrosion in hydrochloric solution by some newly synthesized diamine derivatives: Experimental and theoretical investigations, Corrosion Science, 52, 3042–3051.
• [7] Behpour, M., Ghoreishi, S.M., Khayatkashani, M., Soltani, N. (2012) Green approach to corrosion inhibition of mild steel in two acidic solutions by the extract of Punica granatum peel and main constituents. Materials Chemistry and Physics
• [8] Sherif, E.M., El Shamy, A.M., Ramla, M.M., El Nazhawy, A. (2007) 5-(Phenyl)-4H-1,2,4-triazole-3-thiol as a corrosion inhibitor for copper in 3.5% NaCl solutions, Mat. Chem. Phys. 102, 231–239.
• [9] Sherif, E.M., Park, S.M. (2006) Effects of 2-amino-5-ethylthio-1,3,4-thiadiazole on copper corrosion as a corrosion inhibitor in aerated acidic pickling solutions, Electrochim. Acta, 51, 6556–6562.
• [10] Tang, Y., Yang, X., Yang, W. Wan, R.,Chen, Y., Yin, X. (2010) A preliminary investigation of corrosion inhibition of mild steel in 0.5 M H2SO4 by 2-amino-5-(n-pyridyl)-1,3,4-thiadiazole: Polarization, EIS and molecular dynamics simulations, Corrosion Science, 52, 1801–1808.
• [11] Ju, H., Kai, Z.P. Li, Y. (2008) Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation, Corrosion Science, 50, 865–871.
• [12] Obot, I.B. Obi-Egbedi, N.O. (2010) Adsorption properties and inhibition of mild steel corrosion in sulphuric acid solution by ketoconazole: Experimental and theoretical investigation, Corrosion Science, 52, 198–204.
• [13] Khalil, N. (2003) Quantum chemical approach of corrosion inhibition, Electrochim. Acta 48, 2635-2640.
• [14] Gece, G. (2008) The use of quantum chemical methods in corrosion inhibitor studies, Corrosion Science, 50 2981–2992.
• [15] Abdel-Gaber, A.M., Abd-El-Nabey, B.A., Khamis, E., Abd-El-Khalek, D.E. (2011) A natural extract as scale and corrosion inhibitor for steel surface in brine solution, Desalination, 278, 337–342.