摘   要：为探究新型多取代苯胺类阻蚀剂的缓蚀性能, 采用密度泛函理论方法, 在 MO6-2x/6-311+G 基组与水平上, 计算了17种已知缓蚀率的苯胺衍生物的三类独立的物理化学参数，得到了单取代苯胺衍生物的胺基氮原子电荷，苯胺衍生物分子信息熵以及与氮原子及铁原子的受-授结合能。结果显示，胺基N原子的静电势电荷，分子的信息熵以及受-授结合能均直接影响这些化合物的缓蚀效率（EI），所建立的三元线性回归模型其相关系数R2=0.9976，预测值与实验值的相对平均误差RSD=2.15%。根据构建的模型，设计出了10 种多取代苯胺类分子，其中8个分子的EI可有显著提高（EI>70%）。

Abstract: In order to explore a new multi substituted aniline resist agent of corrosion inhibition performance, using density functional theory (DFT), in the MO6-2x/6-311+G basis set level，it were calculated 17 known corrosion inhibition rate of aniline derivatives of 3 kinds of independent quantum chemical parameters, obtained the single substituted aniline derivatives of benzene ring carbon atoms bearing amine radical nitrogen atom charge and information entropy of aniline derivatives and with their iron atoms and the secondary stabilization energy. By means of one element and multiple linear regression analysis, the quantitative structure activity correlation (QSAR) model of the 17 kinds of aniline compounds with corrosion inhibition efficiency (EI) was established. Results show that amino N electrostatic potential charge, molecular information entropy and licensing can be combined directly affect these compounds of EI, the established ternary linear regression model and the correlation coefficient R2=0.9976, predicted value and experimental value average relative error of RSD=2.15%. According to the construction of the QSAR model, 10 kinds of multi substituted aniline compounds are designed, and the EI value can be significantly improved (>70%).