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