CrCl_3对稠油O—H…O氢键削弱的密度泛函理论研究  

Study on O—H…O Hydrogen Bonds of Heavy Oil Weakened by CrCl_3 Using Density Functional Theory

作　　者：刘红飞[1] 杨海霞[2] 

机构地区：[1]宁夏大学物理电气信息学院,宁夏银川750021 [2]中国矿业大学银川学院,宁夏银川750021

出　　处：《上海化工》2014年第2期21-22,共2页Shanghai Chemical Industry

摘　　要：采用第一性原理计算方法,使用Gaussian 03软件,以CrCl3为催化剂,对稠油间O—H…O氢键的攻击削弱情况进行了计算。结果表明,氢键键长增加,电荷发生了转移,CrCl3有效地降低了分子间的能量,削弱了氢键。Using the first-principles calculation method and the Gaussian O3 software, taking CrCI3 as catalyst, the weakened situations of O--H…O hydrogen bonds of heavy oil caused by CrCl3 attack were calculated. The results showed that the lengths of hydrogen bonds inc^asod, and the charge transfer occurred. It could be said that CrCh reduced the energy between heavy oil molecules and weakenod the hydrogen bonds effectively.

关 键 词：键长 氢键 密度泛函理论 能量 

分 类 号：TE624.4[石油与天然气工程—油气加工工程]