咪唑啉衍生物缓蚀剂的定量构效关系及分子设计

摘要

采用量子化学密度泛函理论(DFT)及线性同归分析方法,对十一烷基咪唑啉衍生物缓蚀剂抗H_2S、CO_2腐蚀性能进行了定量构效关系(QSAR)研究.通过同归分析,筛选出了影响缓蚀剂缓蚀性能的主要闪素,建立了QSAR模型.并使用留一法交叉验证对模犁的稳定性及预测能力进行了分析.结果表明,电子转移参数△N、咪唑环上非氢原子静电荷之和∑Q_(ring)及分子极化率α对咪唑啉类缓蚀剂的缓蚀性能有很大的贡献,所得模型的拟合相关系数(R~2)和交义验证相关系数(q~2)分别为0.924和0.917,模型对此类缓蚀剂抗H_2S、CO_2腐蚀性能具有较好的预测效果.应用QSAR研究结果进行了分子设计,在理论上提出了一些具有较高抗H_2S、CO_2腐蚀性能的新型咪唑啉衍生物,为实验工作者合成新型缓蚀剂提供理论参考.%The quantitative structure-activity relationship (QSAR) of undecyl imidazoline corrosion inhibitors for anti-corrosion behavior towards hydrogen sulfide and carbon dioxide was studied using density functional theory (DFT) and regression analysis methods. A stepwise regression analysis was used to determine the main independent factors that affected the activity of the compounds and a QSAR model was established. The stability and predictive ability of the model were examined by "leave-one-out" (LOO) cross-validation method. We found that the electron transfer parameter (△N), the electrostatic charge of non-hydrogen atoms in the imidazole ring (∑Q_(ring)) and the mean molecular polarizability (α) were the main independent factors that contributed to corrosion inhibition. The fitting correlation coefficient (R~2) and the cross-validation coefficient (q~2) values were 0.924 and 0.917, respectively. These values indicate that the model is of significant statistical quality and has an excellent predictive ability for corrosion inhibitors. Based on this established model, new molecules with high anti-corrosion properties for hydrogen sulfide and carbon dioxide were theoretically designed. This model may be used as a theoretical reference for the design of new corrosion inhibitors.