QUANTUM CHEMICAL CALCULATION FOR THE INHIBITORY EFFECT OF COMPOUNDS

corrosion inhibition quantum chemical parameter thio QSAR

CRYSTAL STRUCTURE OF (h5-PENTAMETHYLCYCLOPENTADIENYL){BIS(PENTAFLUOROPHENYL)THIOMETHYLPHENYLPHOSPHINE-k2S,P)CHLOROIRIDIUM(III) TETRAFLUOROBORATE, КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА СЛОИСТЫХ МЕТАЛЛ-ОРГАНИЧЕСКИХ КООРДИНАЦИОННЫХ ПОЛИМЕРОВ НА ОСНОВЕ ТРЕХЪЯДЕРНЫХ КАРБОКСИЛАТНЫХ КОМПЛЕКСОВ ЦИНКА [Zn3(dma)2(bpdc)3]?3DMA и [Zn3(im)2(bdc)3]?1,5H2O, ...

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 <...>

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