二乙醚、二异丙醚与水分子间相互作用的理论研究  

Theoretical Study on Interaction between Diethyl Ether,Diisopropylether and Water

作　　者：王金树[1] 周芳芳[1,2] WANG Jinshu;ZHOU Fangfang(Department of Petroleum Engineering,Chengde Petroleum College,Chengde 067000,China;Jilin University,Changchun 130012,China)

机构地区：[1]承德石油高等专科学校,石油工程系,河北承德067000 [2]吉林大学,吉林长春130012

出　　处：《化工技术与开发》2020年第8期23-24,28,共3页Technology & Development of Chemical Industry

摘　　要：为研究聚氧乙烯醚与聚氧丙烯醚的亲水与疏水效应,本文将两者合理简化为二乙醚和二异丙醚,并在高精度的B3LYP/6-311++G^**水平上,对其与水分子形成的复合物体系进行了理论研究。计算结果表明,二乙醚可与2个水分子形成氢键,作用强度为-10.40kcal·mol^-1,复合物形成时电荷转移的范围较大;而二异丙醚仅可与单个水分子形成氢键,作用强度为-7.78kcal·mol^-1,复合物形成时电荷转移的范围较小。聚氧乙烯醚分子中的醚氧原子形成的两氢键体系更为稳定,亲水性更强;而聚氧烯醚分子中,由于甲基的加入对水分子的接近形成空间阻碍作用,因此醚氧原子与水分子仅能形成单氢键结构,亲水性较弱。In order to study the hydrophilic and hydrophobic effects of polyoxyethylene ether and polyoxypropylene ether,the two polymers were reasonably simplified into diethyl ether and diisopropyl ether,and their complexes with waters were studied at the B3LYP/6-311++G^**level.The calculation results showed that diethyl ether could form hydrogen bonds with two water molecules with the interaction energy of-10.40 kcal/mol.The range of charge transfer was larger then the complex formed,while diisopropyl ether could only form hydrogen bonds with a single water molecule with the interaction energy of-7.78 kcal/mol.The range of charge transfer was smaller then the complex formed.The two hydrogen bond system formed with ether oxygen atoms in the polyoxyethylene ether molecule was more stable and more hydrophilic;while in the polyoxypropylene ether molecule,due to the addition of the methyl group,the proximity of the water molecule formed a space hindering effect.Therefore,ether oxygen atoms and water molecules could only form a single hydrogen bond structure,and the hydrophilicity was weak.This theoretical study provided a basis for the hydrophilic effect of polyoxyethylene ether and polyoxypropylene ether.

关 键 词：聚氧乙烯醚 聚氧丙烯醚 亲疏水效应 氢键 电荷转移 

分 类 号：O621.13[理学—有机化学]