短醚链与异辛烷分子间相互作用的密度泛函研究  

A density functional study onthe inter-molecular interaction of isooctane and short ether chain

作　　者：战仁军[1] 蒋洋 郭洁 苏克和[3] 

机构地区：[1]武警工程大学装备工程学院,西安710086 [2]武警工程大学军交运输系,西安710086 [3]西北工业大学化学工程系,西安710012

出　　处：《原子与分子物理学报》2013年第4期642-648,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51143007)

摘　　要：用基于第一性原理的密度泛函理论研究了聚氨酯分子中短醚链与异辛烷的相互作用.结果表明:异辛烷在短醚链各个O原子上发生物理吸附,在3号O原子上的吸附热为-1.6KJ/mol,吸附距离为0.2637nm,在6号O原子上的吸附热为-1.5KJ/mol,吸附距离为0.2710nm;分子间相互作用为范德华力,其中偶极矩-偶极矩相互作用为零,诱导力相对较弱,色散力相对较强;吸附后异辛烷在3044.39cm-1处的吸收峰消失,吸附对5号C原子处的H-C-H不对称伸缩振动起到了很强的抑制作用.Inter-molecular interaction between isooctane and short ether chain of polyurethane molecule is studied using density functional theory based on first-principles.The results show that physical adsorption can be formed on the top of every O atom.Onto the O atom labeled 3,adsorption heat is-1.6 KJ/mol,with a 0.2637 nm adsorption distance.While onto the O atom labeled 6,adsorption heat is-1.5 KJ/mol,with a 0.2710 nm adsorption distance.Inter-molecular interaction is van der Waals force.The electric dipole-dipole interaction is zero,the induction force is relatively weak,and the dispersion force is relatively strong.After adsorption,absorption peak of isooctane at 3044.39 cm-1 disappears.Adsorption plays a strong inhibitory effect on asymmetric stretching vibration of H-C-H at the site of the C atom labeled 5.

关 键 词：短醚链 异辛烷 吸附 密度泛函理论 

分 类 号：O561.4[理学—原子与分子物理]