QUANTUM CHEMICAL CALCULATION FOR THE INHIBITORY EFFECT OF COMPOUNDS
The effects of the molecular structure on the corrosion inhibition efficiency are investigated by nine methods of calculations. The selected thio compounds were previously identified as corrosion inhibitors for mild steel in the 1.0 M HCl solution. The electronic properties such as highest occupied molecular orbital (EHOMO) energy, lowest unoccupied molecular orbital (ELUMO) energy, dipole moment (m), and Fukui indices are calculated and discussed. Results show that the corrosion inhibition efficiency increase with the increase in both EHOMO and m values, respectively, and decrease in ELUMO. QSAR approach is utilized in this study; a good relationship is found between the experimental corrosion inhibition efficiency (IEexp%) and the theoretical corrosion inhibition efficiency (IETheo%). The calculated inhibition efficiency is found closer to the experimental inhibition efficiency with a coefficient of correlation (R2) of 0.875.
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2013. 54, 2
UDC 541.6:547.12
QUANTUM CHEMICAL CALCULATION FOR THE INHIBITORY EFFECT
OF COMPOUNDS
A.Y. Musa1, W. Ahmoda1, A.A. Al-Amiery1,2, A.A.H. Kadhum1, A.B. Mohamad1
1Department of Chemical and Process Engineering, Faculty of Engineering and Built Environment, Universiti
2 Kebangsaan Malaysia, Bangi, Selangor, Malaysia
Biotechnology Division, Applied Science Department, University of Technology, Baghdad, Iraq
E-mail: dr.ahmed@eng.ukm.my; dr.ahmed1975@gmail.com
Received October, 27, 2011
Revised — January, 19, 2012
The effects of the molecular structure on the corrosion inhibition efficiency are investigated by
nine methods of calculations. <...> The selected thio compounds were previously identified as corrosion
inhibitors for mild steel in the 1.0 M HCl solution. <...> The electronic properties such as
highest occupied molecular orbital (EHOMO) energy, lowest unoccupied molecular orbital
(ELUMO) energy, dipole moment (), and Fukui indices are calculated and discussed. <...> Results
show that the corrosion inhibition efficiency increase with the increase in both EHOMO and
values, respectively, and decrease in ELUMO. <...> QSAR approach is utilized in this study; a good
relationship is found between the experimental corrosion inhibition efficiency (IEExp%) and the
theoretical corrosion inhibition efficiency (IETheo%). <...> The calculated inhibition efficiency is
found closer to the experimental inhibition efficiency with a coefficient of correlation (R2) of
0.875. <...> The protection of metals against
corrosion can be achieved by adding inhibitors in small concentrations to its environment [ 1 ]. <...> Corrosion
inhibitor can effectively reduce the corrosion rate of metallic materials in acid solution and has
been widely applied in acidic cleanout, crude oil refiner, electrochemical and chemical etching [ 2 ]. <...> Some thio compounds
have been found to be good inhibitors for mild steel in acid [ 6—8 ]. <...> Recently theoretical chemistry,
such as quantum chemical calculations [ 9, 10 ], has been used to explain the mechanism of corrosion
inhibition. <...> Quantum chemical calculations are proved to be a very powerful tool for studying the inhibition
mechanism [ 11, 12 ]. <...> The objective of this study is to determine the relationship between the corrosion inhibition efficiency
and the molecular structures of the nine previously studied thio compounds (contains double
Musa A.Y., Ahmoda W., Al-Amiery A.A., Kadhum <...>
** - вычисляется автоматически, возможны погрешности
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