Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics

被引：75
|
作者：
Eddy, Nnabuk O. [1 ]
Ibok, Udo J. [2 ]
Ebenso, Eno E. [3 ]
El Nemr, Ahmed [4 ]
El Ashry, El Sayed H. [5 ]
机构：
[1] Ahmadu Bello Univ, Dept Chem, Zaria, Kaduna, Nigeria
[2] Univ Calabar, Dept Chem, Calabar, Nigeria
[3] North West Univ, Dept Chem, ZA-2735 Mmabatho, South Africa
[4] Natl Inst Oceanog & Fisheries, Environm Div, Alexandria, Egypt
[5] Univ Alexandria, Fac Sci, Dept Chem, Alexandria, Egypt
来源：
JOURNAL OF MOLECULAR MODELING | 2009年 / 15卷 / 09期
关键词：
Corrosion of mild steel; Inhibition; Quantum chemical study; HALIDE-IONS; ALUMINUM; EXTRACTS; DRUGS;
D O I：
10.1007/s00894-009-0472-7
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.
引用
收藏
页码：1085 / 1092
页数：8
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