[1]王 玲,杨文富,杨 应,等.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[J].江西师范大学学报(自然科学版),2023,(06):582-593.[doi:10.16357/j.cnki.issn1000-5862.2023.06.05]
　WANG Ling,YANG Wenfu,YANG Ying,et al.The Density Functional Theory Study on the Reaction of Edaravone Scavenging Hydroxyl Radical in Aqueous Solution[J].Journal of Jiangxi Normal University:Natural Science Edition,2023,(06):582-593.[doi:10.16357/j.cnki.issn1000-5862.2023.06.05]
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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()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2023年06期
页码:
582-593
栏目:
化学
出版日期:
2023-11-25

文章信息/Info

Title:
The Density Functional Theory Study on the Reaction of Edaravone Scavenging Hydroxyl Radical in Aqueous Solution
文章编号:
1000-5862(2023)06-0582-12
作者:
王 玲1; 2; 杨文富2; 杨 应2; 黄筱珂3; 潘 宇2; 赵丽红4*; 王佐成2; 4*
(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)
Author(s):
WANG Ling1; 2; YANG Wenfu2; YANG Ying2; HUANG Xiaoke3; PAN Yu2; ZHAO Lihong4; WANG Zuocheng2; 4*
(1.College of Computer Science,Baicheng Normal University,Baicheng Jilin 137000,China; 2.Theoretical Computing Center,Baicheng Normal University,Baicheng Jilin 137000,China; 3.Qianguo County of Jilin Province,Physics Group of No. 3 Middle School,Songyuan Jilin 138000,China; 4.School of Baisic Medicine,Baicheng Medical College,Baicheng Jilin 137000,China)
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
Keywords:
edaravone;  hydroxyl radical;  density functional theory;  transient state;  electron transfer;  energy barrier
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2023.06.05
文献标志码:
A
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.
Abstract:
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.

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备注/Memo

备注/Memo:
收稿日期:2023-06-01
基金项目: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)和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.
作者简介:王 玲(1980—),女,吉林松原人,讲师,主要从事计算机应用化学研究.E-mail: century51@163.com
通信作者:赵丽红(1970—),女,吉林大安人,教授,主要从事药物化学研究.E-mail: 1035213648@qq.com
王佐成(1963—),男,吉林蛟河人,教授,主要从事计算化学研究.E-mail: wzc188@163.com
更新日期/Last Update: 2023-11-25