作　　者： ; ; ; ; ;

机构地区： 中国石油大学华东物理科学与技术学院

出　　处： 《中国腐蚀与防护学报》 2010年第5期354-358,共5页

摘　　要： 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。 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（E_（HOMO））,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.

关 键 词： 量化参数 缓蚀性能 密度泛函理论 定量构效关系

领　　域： [理学] [理学]