水液相下依达拉奉消除羟自由基反应的密度泛函理论研究  

The Density Functional Theory Study on the Reaction of Edaravone Scavenging Hydroxyl Radical in Aqueous Solution

作　　者：王玲 杨文富[2] 杨应[2] 黄筱珂[3] 潘宇 赵丽红[4] 王佐成[2,4] WANG Ling;YANG Wenfu;YANG Ying;HUANG Xiaoke;PAN Yu;ZHAO Lihong;WANG Zuocheng(College of Computer Science,Baicheng Normal University,Baicheng Jilin 137000,China;Theoretical Computing Center,Baicheng Normal University,Baicheng Jilin 137000,China;Qianguo County of Jilin Province,Physics Group of No.3 Middle School,Songyuan Jilin 138000,China;School of Baisic Medicine,Baicheng Medical College,Baicheng Jilin 137000,China)

机构地区：[1]白城师范学院计算机科学学院,吉林白城137000 [2]白城师范学院理论计算中心,吉林白城137000 [3]吉林省前郭县第三中学物理组,吉林松原138000 [4]白城医学高等专科学校基础医学院,吉林白城137000

出　　处：《江西师范大学学报（自然科学版）》2023年第6期582-593,共12页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：吉林省自然科学基金(20160101308C);白城医学高等专科学校科研平台重点课题(BYKPT202207);白城医学高等专科学校高层次人才团队建设课题(BCYZ20220408)资助项目。

摘　　要：该文采用密度泛函理论的M06-2X和MN15方法,结合自洽反应场理论的SMD模型方法,研究了在水液相下依达拉奉(Eda)消除羟自由基(OH)的反应机理.反应通道研究发现:Eda可通过给OH提供H原子、OH与其加成以及给OH提供单电子等3个途径消除OH.势能面计算结果表明:Eda给OH提供H原子的能垒为16.1~77.9 kJ·mol^(-1);OH加成反应的能垒为2.8~26.8 kJ·mol^(-1);Eda给OH提供单电子的能垒为32.1 kJ·mol^(-1).在水液相下Eda容易与OH发生反应,依达拉奉是极好的羟自由基清除剂.The reaction mechanism of edaravone(Eda)scavenging hydroxyl radical in aqueous solution is studied by means of M06-2X and MN15 methods based on DFT(density functional theory)and SMD model method of self-consistent reaction field theory.The study of reaction channel finds that Eda can scavenge OH by providing H atom to OH,OH addition to it and providing single electron to OH.The potential energy surface calculations show that the energy barrier of Eda providing H atom to OH is between 16.1 and 77.9 kJ·mol^(-1),the energy barrier of OH addition reaction is between 2.8 and 26.8 kJ·mol^(-1),the energy barrier of Eda providing single electron to OH is 32.1 kJ·mol^(-1).The results show that Eda can easily react with OH in aqueous solution and Eda is an excellent hydroxyl radical scavenger.

关 键 词：依达拉奉 羟自由基 密度泛函理论 过渡态 电子转移 能垒 

分 类 号：O641.12[理学—物理化学]