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Estimation of inhibition efficiency of benzimidazole corrosion inhibitors based on density functional theory


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Estimation of inhibition efficiency of benzimidazole corrosion inhibitors based on density functional theory
Du XihuaFeng Changjun
School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221111,China
density functional theorybenzimidazole corrosion inhibitorsinhibition efficiencypartition functionsatomic chargeselectrotopological state indicesleapsandbounds regressionneural networks
In order to study the inhibition performance of benzimidazole corrosion inhibitors,the quantum chemical parameters of 20 benzimidazole derivatives are calculated at the B3LYP/631G level using the density functional theory.The partition functions and atomic charges of benzimidazole inhibitors are got.The electrotopological state indices of 20 benzimidazole derivatives are calculated.The quantitative structureactivity relationship(QSAR) models of the corrosion inhibition efficiency(IE)of the compounds are established by the leapsandbounds regression analysis.The results show that the partition functions,atomic charges and electrotopological state indices affect the corrosion IE of these compounds directly,and the QSAR models have both favorable robustness and good prediction capability.The structural parameters mentioned above are used as the input neurons of an artificial neural network.A backpropagation neural network model is constructed with the network architecture of 4∶10∶1.The correlation coefficient is 0.976,and the average relative error between predicted values and experimental values is 2.51%.Twelve new benzimidazole derivatives are designed with their corrosion IE improved obviously based on the QSAR models.


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Last Update: 2014-06-30