Acta Scientiarum Naturalium Universitatis Sunyatseni ›› 2020, Vol. 59 ›› Issue (4): 24-32.doi: 10.13471/j.cnki.acta.snus.2019.12.11.2019C013

Previous Articles     Next Articles

Mechanism of IBU damage induced by hydroxyl free radicals extracting P-isopropyl phenyl-H in water/liquid phase environment

LI Bing1, ZHUANG Yan2, WU Zihao3, MA Hongyuan4, PAN Yu4, MEI Zemin4, WANG Zuocheng4   

  1. 1. College of Mechanical Engineering, Baicheng Normal University, Baicheng 137000, China;
    2. Computer Science College, Baicheng Normal University, Baicheng 137000, China;
    3. School of Environment, Sun Yat-sen University, Guangzhou 510257, China;
    4. College of Physics, Baicheng Normal University, Baicheng 137000, China
  • Received:2019-12-11 Online:2020-07-25 Published:2020-07-25

Abstract: The title reaction was investigated in this paper. The dispersion corrected density functional method (WB97X-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 ring-H, 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.

Key words: ibuprofen, , damage, , hydroxyl radicals, , density functional theory, , perturbation theory, , energy barrier

CLC Number: