CuCl_2对石油稠油O—H…X(X=N,O,S)氢键削弱的量化计算研究  

Study on Quantum Chemistry Calculation of Weakening O—H…X(X=N, O, S) Hydrogen Bonds in Heavy Oil by CuCl_2

作　　者：刘红飞[1] 

机构地区：[1]宁夏大学物理电气信息学院,宁夏银川750021

出　　处：《上海化工》2015年第10期1-3,共3页Shanghai Chemical Industry

基　　金：宁夏大学科学研究基金资助(ZR1314)

摘　　要：稠油分子间存在大量O—H…X(X=N,O,S)氢键,造成其分子间作用力和黏度较大,以过渡金属化合物为催化剂来削弱氢键是降低分子间作用力的主要方法。采用密度泛函理论B3LYP方法,使用Gaussian 03程序,以Cu Cl2作催化剂,对稠油间Cu Cl2—O—H…X(X=N,O,S)氢键的攻击削弱进行了计算。结果表明,Cu Cl2不仅增加了氢键的键长,使N,O,S的净电荷发生了转移,还使得系统的前线能隙下降,从而有效削弱了氢键。There are large number of O—H…X（X=N, O, S） intermolecular hydrogen bonds in heavy oil, which leads to the high intermolecular forces and high viscosity. Using transition metal compounds as catalysts to weaken the hydrogen bonds is the primary method of reducing the intermolecular forces. Taking Cu Cl2 as a catalyst and using the Gaussian 03 program, calculated the results of weakening O—H … X（X =N, O, S） hydrogen bonds by using density functional theory（DFT） at the B3LYP/6-31＋G＊level. The results showed that the addition of Cu Cl2 increased the bond lengths of hydrogen bonds, transferred the net charges of N, O and S atoms, and decreased the frontier energy gap of the system, thus weakening the hydrogen bonds effectively.

关 键 词：键长 氢键 密度泛函理论 能量 

分 类 号：TE622[石油与天然气工程—油气加工工程]