黄原酸酯类杂环化合物的极压抗磨性定量构效关系研究  

Study on Quantitative Structure-Activity Relationship of Extreme Pressure and Antiwear Properties of Xanthates Heterocyclic Compounds

作　　者：李阳 高新蕾 吕思超 黄程瑞 王婷婷 LI Yang;GAO Xinlei;LV Sichao;HUANG Chengrui;WANG Tingting(School of Chemical and Environment Engineering,Wuhan Polytechnic University,Wuhan Hubei 430023,China;Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou Gansu 730000,China)

机构地区：[1]武汉轻工大学化学与环境工程学院,湖北武汉430023 [2]中科院兰州化学物理研究所固体润滑国家重点实验室,甘肃兰州730000

出　　处：《润滑与密封》2022年第2期152-157,共6页Lubrication Engineering

基　　金：国家自然科学基金项目(51675395);固体润滑国家重点实验室开放课题(LSL-1908);湖北省教育厅科学研究计划指导性项目(B2020060)。

摘　　要：以从头计算Hartree-Fock分子轨道法计算三类(2-烷基黄原酸酯基乙酰氨基吡啶、2-烷基黄原酸酯基乙酰氨基苯并噻唑、2-烷基黄原酸酯基乙酰氨基噻唑)黄原酸酯基杂环润滑油添加剂的量子化学结构参数,通过多元线性回归分析分别研究这些分子的磨斑直径、最大无卡咬负荷与量子化学结构参数之间的关系,建立具有良好拟合效果和预测能力的抗磨性和极压性定量构效关系模型。结果表明,黄原酸酯类杂环化合物的熵是影响其作为润滑油添加剂抗磨性能的主要量子化学结构参数,而分子总能量对其极压性能产生重要影响。The quantum chemical structure parameters of three kinds of xanthate heterocyclic lubricant additives(2-alkyl xanthate acetylaminopyridine,2-alkyl xanthate acetylaminbenzothiazole,2-alkyl xanthate acetylthiazole)were calculated by the ab initio Hartree-Fock molecular orbital method.The quantitative structure tribo-ability relationships(QSTR)between the tribological properties and the structure parameters of these molecules were studied by the multiple linear regression analysis,and QSTR models of anti-wear and extreme pressure properties with good fitting effect and prediction ability were established.The results indicate that the entropy is the most important factor which affects the anti-wear property of xanthate heterocycles as lubricant additive,and the molecular energy has an important effect on the extreme pressure property.

关 键 词：摩擦学定量构效关系 多元线性回归 量子化学结构参数 抗磨性 极压性 

分 类 号：TH117.1[机械工程—机械设计及理论]