水溶液环境下维生素C与羟基自由基反应的DFT研究  

The DFT Study on the Reaction of Vitamin C with Hydroxyl Radical in Aqueous Solution

作　　者：苏旭发 杨应[2] 杨清荟 王佐成[2] 姜春旭 张强 SU Xufa;YANG Ying;YANG Qinghui;WANG Zuocheng;JIANG Chunxu;ZHANG Qiang(School of Computerscience and Information Engineering,Hainan Vocational University of Science and Technology,Haikou Hainan 571126,China;Theoretical Computing Center,Baicheng Normal University,Baicheng Jilin137099,China;Xincheng Junior High School in Fengxian County,Xuzhou Jiangsu 221744,China)

机构地区：[1]海南科技职业大学信息工程学院,海南海口571126 [2]白城师范学院理论计算中心,吉林白城137000 [3]徐州市丰县新城初级中学,江苏徐州221744 [4]不详

出　　处：《江西师范大学学报（自然科学版）》2024年第2期147-157,188,共12页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：吉林省自然科学基金(20160101308C);吉林省教育厅科学技术研究课题(JJKH20240033KJ)资助项目.

摘　　要：该文采用密度泛函理论(DFT)的M06-2X和MN15方法,结合自洽反应场理论的SMD模型方法,研究了在水液相下维生素C(Vitamin C)分子消除羟自由基的反应机制.研究结果发现:Vitamin C可通过提供给OH氢原子(OH抽H)、与OH加成反应以及单电子从Vitamin C分子向OH自由基转移等3个途径消除OH.势能面计算结果表明:OH抽H的能垒为1.5~55.3 kJ·mol^(-1)(多数分布在1.5~10.8 kJ·mol^(-1)之间),OH加成的能垒为0.0~54.7 kJ·mol^(-1)(多数分布在0.0~0.9 kJ·mol^(-1)之间),电子从Vitamin C向OH转移的能垒为80.9 kJ·mol^(-1).研究结果表明:在水液相下Vitamin C容易与OH反应,Vitamin C是很好的OH自由基清除剂.M06-2X and MN15 methods of DFT(density functional theory)and SMD model method of self-consistent reaction field theory are used to study the mechanism of hydroxyl radical(OH)elimination by vitamin C(Vitamin C)molecules in aqueous liquid phase.The results show that Vitamin C can eliminate OH by providing hydrogen atoms to OH(OH extraction H),reacting with OH addition(OH addition to the unsaturated C of Vitamin C),and single electron transferring from Vitamin C to OH.The potential energy surface calculation shows that the energy barrier of OH extraction H ranges from 1.5 to 55.3 kJ·mol^(-1)(mostly distributed from 1.5 to 10.8 kJ·mol^(-1)),and the energy barrier of OH addition ranges from 0.0 to 54.7 kJ·mol^(-1)(mostly distributed from 0.0 to 0.9 kJ)·mol^(-1).The barrier of electron transfers from Vitamin C to OH is 80.9 kJ·mol^(-1).The results show that Vitamin C is easy to react with OH in aqueous liquid phase,and Vitamin C is a good OH radical scavenger.

关 键 词：维生素C 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]