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| THEORETICAL STUDY OF PYRAZOLONE AS CORROSION INHIBITOR OF STEEL IN 1 mol/L HCl MEDIA |
| CAO Kun1,2, LI Weihua2, YU Liangmin1, LI Yunju3,HOU Baorong2 |
1. College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100
2. Shandong Key Laboratory of Corrosion Science, Institute of Oceanology, Chinese Academy of Sciences, Qingdao 266071
3. College of Chemistry and Chemical Engineering,Chongqing University, Chongqing 400044 |
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Abstract The inhibition of corrosion of mild steel in 1 mol/L HCl by 1-phenyl-3-methyl-5-pyrazolone (PMP) and 1-phenyl-3-carbethoxy-5-pyrazolone (PCP) was investigated by using mass loss experiment and quantum chemical method: semi-empirical PM3 and density functional theory (DFT) method 6-31G*. The results of mass loss test showed that the highest inhibition efficiency of PMP and PCP reached 93% and 91% respectively at 1.0×10-3 mol/L. A linear fit to Langmuir isotherm was obtained between C/θ and C. Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE) and dipole moment (μ) have been calculated for these compounds by using semi-empirical PM3 and 6-31G*. The lone electron pair of the nitrogen atom and the π-electrons of the phenyl make it possible to form coordination bond with iron surface.
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Received: 09 July 2009
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Corresponding Authors:
LI Weihua
E-mail: liweihua@ms.qdio.ac.cn
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