含氮杂环衍生物的摩擦学定量构效关系研究  

Study on quantitative structure-tribo-ability relationship of N-containing heterocyclic derivatives

作　　者：王婷婷[1] 戴康[2] 王展[1] 高新蕾[1] 

机构地区：[1]武汉轻工大学化学与环境工程学院,武汉430023 [2]中南民族大学药学院,武汉430074

出　　处：《华中师范大学学报（自然科学版）》2014年第3期379-382,共4页Journal of Central China Normal University：Natural Sciences

基　　金：国家自然科学基金项目(51075309)

摘　　要：以从头计算Hartree-Fock分子轨道法计算了苯并恶唑、苯并咪唑、苯并噻唑、二氢噻唑以及哌嗪5种母核的17种含氮杂环衍生物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研究了这些分子的摩擦系数与量子化学结构参数之间的关系,建立了具有良好拟合效果和预测能力的摩擦学定量构效关系模型.结果表明,含氮杂环衍生物的总能量和偶极矩是影响其减摩性能的主要量子化学结构参数,并对减摩机理进行了探讨.The quantum chemistry structural parameters of 17 lubricant additives of N-containing heterocyclic derivatives with the matrices of benzoxazole,benzimidazole,benzothiazole,thiazoline and piperazine were calculated by Hartree-Fock ab initio quantum chemistry method.Quantitative structure-tribo-ability relationship（QSTR）of the coefficient of friction and quantum chemistry structural parameters was analyzed by multiple linear regression （MLR） method.A QSTR model of good fitting and predicting effects was established.It was shown that the total energy and the dipole are the main quantum chemistry structural parameters contributing to the friction-reducing performance of N-containing heterocyclic derivatives.And the friction-reducing mechanism was also discussed.

关 键 词：含氮杂环衍生物 多元线性回归 摩擦学定量构效关系 量子化学结构参数 摩擦 

分 类 号：O626.2[理学—有机化学]