摘要
采用密度泛函理论色散校正的WB97X-D方法和微扰理论的MP2方法,结合自洽反应场理论的SMD模型方法,对标题反应进行了研究。研究发现:羟自由基抽取苯环、亚甲基及次甲基上的氢原子均可诱导布洛芬分子损伤。势能面计算表明:羟自由基抽取苯环上不同位置的氢原子的能垒基本相同,大约为123.0 kJ/mol,损伤的布洛芬分子可以修复;羟自由基抽取亚甲基上不同位置的氢原子的能垒也基本相同,大约为100.0 kJ/mol,损伤的布洛芬分子较难修复;羟自由基抽取次甲基的氢原子的能垒是68.4 kJ/mol,损伤的布洛芬分子不能修复。结果表明,羟自由基抽取次甲基的氢原子诱导布洛芬分子损伤的反应具有绝对优势。
The title reaction was investigated in this paper. The dispersion corrected density functional method(WB97 X-D)was applied,together with perturbation theory(MP2 method)and solvation model density(SMD)model based on self consistent reaction field theory. The study showed that benzene ringH,methylene-H and methenyl-H abstraction by hydroxyl radicals can all induce ibuprofen molecule damage. The calculation of potential energy surface showed that the energy barrier of benzene ring-H abstraction by hydroxyl radicals at different positions was nearly the same with the values of ~123. 0 kJ/mol,and the damaged ibuprofen molecule could be repaired. The energy barrier of methylene-H abstraction of hydroxyl radicals at different positions was almost the same,~100. 0 kJ/mol,and the damaged ibuprofen molecule was difficult to be repaired. Furthermore,the energy barrier of methenyl-H abstraction by hydroxyl radicals was 68. 4 kJ/mol,and the damaged ibuprofen molecule cannot be repaired. The results showed that the reaction of ibuprofen molecule damage induced by methylene-H abstraction by hydroxyl radicals had an absolute advantage.
作者
李冰
庄严
吴梓昊
马宏源
潘宇
梅泽民
王佐成
LI Bing;ZHUANG Yan;WU Zihao;MA Hongyuan;PAN Yu;MEI Zemin;WANG Zuocheng(College of Mechanical Engineering,Baicheng Normal University,Baicheng 137000,China;Computer Science College,Baicheng Normal University,Baicheng 137000,China;School of Environment,Sun Yat-sen University,Guangzhou 510257,China;College of Physics,Baicheng Normal University,Baicheng 137000,China)
出处
《中山大学学报（自然科学版）》
CAS
CSCD
北大核心
2020年第4期24-32,共9页
Acta Scientiarum Naturalium Universitatis Sunyatseni
基金
吉林省科技发展计划自然科学基金(20130101308JC)。
关键词
布洛芬
损伤
羟自由基
密度泛函理论
微扰理论
能垒
ibuprofen
damage
hydroxyl radicals
density functional theory
perturbation theory
energy barrier
