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运用Gaussian 03W程序,采用密度泛函理论(DFT)的B3LYP/6-311++G方法对26种咪唑啉缓蚀剂进行结构优化,获得它们的稳定构型和量化参数。通过相关性分析,从9种量化参数中选出4种影响缓蚀剂缓蚀效率的活性参数,然后利用多元线性逐步回归分析方法,研究这4种参数和咪唑啉缓蚀剂缓蚀效率η的关系,建立QSAR方程。结果表明,该类缓蚀剂的最低未占据轨道能量(ELUMO),咪唑环上非氢原子净电荷之和(Qring),分子偶极矩(μ)以及分子总能量(ET)对缓蚀效率影响最大,其结果可为新型咪唑啉缓蚀剂的设计提供参考。
26 kinds of imidazoline corrosion inhibitors were structurally optimized by B3LYP / 6-311 ++ G method using density functional theory (DFT) with Gaussian 03W program, and their stable configurations and quantitative parameters were obtained. Through the correlation analysis, four kinds of parameters were selected from the nine kinds of quantitative parameters to affect the corrosion inhibition efficiency of the corrosion inhibitor, and then the multivariate linear stepwise regression analysis method was used to study the four parameters and inhibition efficiency of the imidazoline corrosion inhibitor η The relationship between the establishment of QSAR equation. The results show that the minimum unoccupied molecular orbital energy (ELUMO), the sum of the net charge of non-hydrogen atoms (Qring), the molecular dipole moment (μ) and the total molecular energy (ET) The most influential, the result can provide a reference for the design of novel imidazoline inhibitors.