论文部分内容阅读
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E_(HOMO)、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R_(adi.)=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。
Six kinds of quantum chemical parameters of 20 kinds of benzimidazole corrosion inhibitors were calculated on B3LYP method in quantum chemical density functional theory (DFT) at 6-31G * basis group level. Sixteen kinds of corrosion inhibitor molecules As a sample set, the quantitative structure-activity relationship (QSAR) of its corrosion inhibition performance was studied. The main factors influencing the corrosion inhibition performance of the corrosion inhibitor were screened out by regression analysis. The QSAR model was established and adopted the “Jackknife” method Extraction method test model. The results show that the highest occupied molecular orbital energy E HOMO, total negative charge TNC and hydrophobic parameter LogP contribute greatly to the corrosion inhibition of benzimidazole inhibitors. The regression coefficient R_ (adi. ) = 0.977, the resulting model has a higher stability. The predictive ability of this model is verified by four prediction sets of corrosion inhibitor molecules. The results show that the model has good predictive ability.