Eddy Nnabuk O, Ibok Udo J, Ebenso Eno E, El Nemr Ahmed, El Ashry El Sayed H
Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna, Nigeria.
J Mol Model. 2009 Sep;15(9):1085-92. doi: 10.1007/s00894-009-0472-7. Epub 2009 Feb 19.
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.
采用失重法和量子化学技术研究了某些抗生素对低碳钢腐蚀的抑制效率。通过失重测量得到的抑制效率值与通过半经验计算得到的理论值高度相关。抗生素的抑制效率与一些量子化学参数之间也获得了高相关系数，这些参数包括前线轨道（E（HOMO）和E（LUMO））、偶极矩、log P、TNC和LSER参数（临界体积和偶极-极化率因子），这表明这些参数会影响化合物的抑制效率。还发现定量构效关系可用于充分预测这些化合物的抑制效果。
