含氮杂环衍生物的磨损定量构效关系研究

Quantitative Structure-Tribo-ability Relationship about the Antiwear Properties of N-containing Heterocyclic Derivatives

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,二氢噻唑以及哌嗪五种母核的36种含氮杂环衍生物的量子化学结构参数.依据摩擦学定量构效关系理论,采用多元线性回归法对这些化合物进行了磨损定量构效关系研究,建立了合理的预测模型.结果表明:含氮杂环衍生物作为润滑油添加剂的抗磨能力与化合物的偶极矩和总能量相关性较好,并对母核性质具有较强的依赖性.所得模型具有较好的预测能力,可用于指导新型润滑油添加剂分子的设计及合成.

The structural parameters of 36 lubricating 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 these additives were studied by multiple linear regression （MLR） method. The antiwear properties of additives showed an appropriate relation with the dipole and the total energy, and strongly depended on the matrices. The QSTR models had an acceptable predictive ability, and can be used to design and synthesize new lubricating additives.