摘要
用ab initio方法,在Lanl2mb水平上研究了8种二烷基二硫代磷酸盐(MDDP,M=La,Y,Sc,B,Al)的几何构型和电子结构,比较了8种系列化合物的化学键强度,反应活性位置和摩擦学性能。用前线分子轨道理论分析了反应的活性原子和活性键。结果表明,化合物Ⅰ-Ⅶ在摩擦过程中活性位置为M1-S10原子,其优先断裂的化学键为M-S,S-P,P=S和P-O;化合物Ⅷ在摩擦过程中活性位置为S2-S10原子,其优先断裂的化学键为S-P,P=S和P-O。根据计算结果粗略推测8种二烷基二硫代磷酸盐的摩擦学性能为:Ⅷ>Ⅱ>Ⅵ>Ⅴ>Ⅶ;Ⅰ>Ⅱ>Ⅲ>Ⅳ,可以预见二烷基二硫代磷酸硼应该是一种性能优良的极压抗磨润滑添加剂。
The molecular geometric configurations and electronic structures of eight dialkyldithiophosphate （ MDDP, M = La, Y, Sc, B, Al） have been investigated by ab initio method at the lanl2mb basis set level, and the chemical bond strength, the active positions of reaction and the tribological properties of the eight dialkyldithiophosphate were compared. The active atoms and bonds of reaction were provided by frontier molecular orbital theory. The results indicate that the active atoms are M0 - S10 and the active bonds are M - S, S - P, P = S, P - 0 for Ⅰ - Ⅶ compounds; the active atoms are S2 - S10 and the active bonds are S - P, P = S, P - 0 for Ⅷ compound. According to the calculated results we predict the order of the tribological property of eight compounds is the following： Ⅷ〉Ⅱ〉Ⅵ〉Ⅴ〉Ⅶ;Ⅰ〉Ⅱ〉Ⅲ〉Ⅳ.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第10期891-894,共4页
Computers and Applied Chemistry
基金
湖南省自然科学基金项目(02JJY2019)湖南省中青年科技基金项目(O1JZY2099)
