DFT Calculations of Mesembryanthemum nodiflorum Compounds as Corrosion Inhibitors of Aluminum

Ghassab M. Al-Mazaideh *

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Taher S. Ababneh

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Khalid H. Abu-Shandi

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Rasheed M. A. Q. Jamhour

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Haya J. Ayaal Salman

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Ashraf M. Al-Msiedeen

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

Salim M. Khalil

Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan

*Author to whom correspondence should be addressed.


Abstract

Density functional theory (DFT) calculations have been performed on Mesembrine, Mesembrenone, Mesembrenol and Tortuosamine, using Gaussian 03 (G03) program with complete optimization of geometries. Quantum parameters and thermodynamic Gibbs function have been used to investigate the efficiency of the corrosion inhibition of each compound. Mesembrenone has been found to have very good corrosion inhibition efficiency as compared to the other compounds. Quantum parameters and frontier orbitals together with calculated thermodynamic function △G for adsorption show spontaneous physical adsorption of the Mesembrenone on aluminum.

 

Keywords: DFT, aluminum, inhibitors, Mesembryanthemum nodiflorum, corrosion


How to Cite

M. Al-Mazaideh, Ghassab, Taher S. Ababneh, Khalid H. Abu-Shandi, Rasheed M. A. Q. Jamhour, Haya J. Ayaal Salman, Ashraf M. Al-Msiedeen, and Salim M. Khalil. 2016. “DFT Calculations of Mesembryanthemum Nodiflorum Compounds As Corrosion Inhibitors of Aluminum”. Physical Science International Journal 12 (1):1-7. https://doi.org/10.9734/PSIJ/2016/28273.

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