期刊论文

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

中文

华中师范大学学报(自然科学版)

1000-1190

2014

48

3

379-382

10.19603/j.cnki.1000-1190.2014.03.015

国家自然科学基金项目（51075309）；

本校为第一机构

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...