CrCl3对石油稠油O-H�X（X=N、O、S）氢键削弱的密度泛函理论研究

摘要

There was a large number of O-H�X(X=N、O、S) hydrogen in thick oil which resulted the poor flowability, high vis-cosity and large intermolecular force. Using a transition metal compound as a catalyst to weaken the hydrogen bond was the primary method of reducing the intermolecular forces. CrCl3 attacking the O-H�X(X=N、O、S) hydrogen to weaken hydrogen was cal-culated with GAUSSIAN 03 package. The density functional method in its hybrid B3LYP functional was used in the calculations. The results showed that the hydrogen bond length was increased, the charge of N, O and S atom transfer, the system front energy gap drop. The hydrogen bonds were effectively weaken by CrCl3.%稠油分子间大量O-H�X(X=N、O、S)氢键，造成其分子间作用力、黏度较大，使用过渡金属化合物作为催化剂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，CrCl3作为催化剂，对稠油间CrCl3-O-H�X(X=N、O、S)氢键的攻击削弱情况进行了计算。结果表明，CrCl3不仅增加了氢键的键长，N、O、S的电荷发生了转移，同时还使得系统的前线能隙下降，有效地削弱了氢键。