用量子化学密度泛函理论（DFT）中的B3LYP方法，在6-31G*基组水平上计算了 20种苯并咪唑类缓蚀剂的6种量子化学参数，取其中16种缓蚀剂分子作为样本集对其缓蚀性能进行定量构效关系（QSAR）研究，通过回归分析筛选出影响缓蚀剂缓蚀性能的主要因素，建立了QSAR模型，并通过“Jackknife”法中的逐一抽取法检验模型。结果表明，最高占有轨道能量EHOMO、总的负电荷TNC及疏水参数LogP对苯并咪唑类缓蚀剂的缓蚀性能有很大的贡献，经自由度校正的回归系数Radj.=0.977，所得模型具有较高的稳定性。用4个预测集缓蚀剂分子对该模型的预测能力进行验证，结果显示该模型具有很好的预测能力。
By using density functional theory (DFT) method of quantum chemistry, 6 quantum chemistry parameters for 20 kinds of benzimidazole and its derivatives were calculated at B3LYP/6-31*G basis set levels. The quantitative structure-activity relationship (QSAR) of 16 derivatives was studied using regression analysis methods. Via a stepwise regression analysis, some main independent factors affecting the activity of the compounds were selected out, and the QSAR model was established. One-leave-one test and prediction set test were used to examine the relative equation. It has been found that energy of highest occupied molecular orbital (EHOMO), total negative charge on moleculars (TNC), as well as lipophilicity index (LogP) are main independent factors contributing to corrosion inhibition. The regression coefficient adjusted by freedom is 0.977 and the QSAR model has a good stability and predictive ability for such corrosion inhibitors. We also analysed the inhibition mechanism of the benzimidazole derivatives.
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