Citation: Meng Xiangjun, Wang Xiuge, He Qin, Wang Lei. Microscopic Mechanism of the Reaction Between Superoxide Anion Radical and Hydrogen Molecule[J]. Chemistry, ;2020, 83(8): 755-760. shu

Microscopic Mechanism of the Reaction Between Superoxide Anion Radical and Hydrogen Molecule

Department of Chemistry, Tangshan Normal University, Tangshan, 063000

Received Date: 14 February 2020
Accepted Date: 22 March 2020

Figures(3)

In order to understand the molecular mechanism of biological effects for hydrogen, M06-2X/6-311+G(d, p) and CCSD(t)/aug-cc-pVTZ methods were used to simulate the reaction of hydrogen molecules with superoxide anion free radicals under the conditions of human body (310 K, liquid phase). It was found that the variation value of Gibbs free energy and the barrier of activation free energy for the reaction were 117.2 kJ·mol^-1 and 156.2 kJ·mol^-1, respectively, indicating that the reaction is not easy to proceed either from a thermodynamic or kinetic perspective. Besides, the microscopic mechanism of the reaction was discussed from the level of electronic structure and orbital interaction. The results showed that both the orbital composition and the orbital energy level of the complex changed significantly during the transition from reactant to transition state (especially the energy level of the eighth orbital increased the most, reaching to 2.73 eV). The number of electron transfer from the fragment O₂^- to the fragment H₂ increased by 0.1760, and the transferred electrons were mainly concentrated in the eighth orbital, which weakened the chemical bond between the two H atoms of the fragment H₂ and was also the main source of activation energy for the reaction.
- Hydrogen,
- Biological effect,
- Active oxide,
- Reaction mechanism,
- Orbital composition
1. [1]
  Huang L. Med. Gas. Res., 2016, 6(4): 219~222.
2. [2]
3. [3]
4. [4]
  Ohsawa I, Ishikawa M, Takahashi K, et al. Nat. Med., 2007, 13(6): 688~694.
5. [5]
  Liu C, Zhang K, Chen G. Med. Gas. Res., 2016, 6(1): 48~54.
6. [6]
  Li H, Chen O, Ye Z, et al. Biochem. Pharmacol., 2017, 130(4): 83~92.
7. [7]
8. [8]
  Takaomi K, Takeshi M. Neurosci. Res., 2014, 89(12): 69~74.
9. [9]
10. [10]
  Zhou H, Fu Z, Wei Y, et al. J. Heart. Lung. Transplant., 2013, 32(2): 251~258.
11. [11]
  Saitoh Y, Okayasu H, Xiao L, et al. Oncol. Res., 2008, 17(6): 247~255.
12. [12]
13. [13]
  Li Q, Yu P, Zeng Q, et al. Neurochem. Res., 2016, 41(7): 2655~2665.
14. [14]
  Buchholz B M, Kaczorowski D J, Sugimoto R, et al. Am. J. Transplant., 2008, 8(10): 2015~2024.
15. [15]
  Itoh T, Fujita Y, Ito M, et al. Biochem. Biophys. Res. Commun., 2009, 389(4): 651~656.
16. [16]
  Shi P, Sun W, Shi P. Med. Gas. Res., 2012, 2(1): 17.
17. [17]
18. [18]
  Marenich A V, Cramer C J, Truhlar D G. J. Phys. Chem. B., 2009, 113(18): 6378~6396.
19. [19]
  Cheng X, Chen D, Liu Y. Chem. Phys. Chem. 2012, 13(9): 2392~2404.
20. [20]
  Lu T, Chen F. J. Comput. Chem., 2012, 33(5): 580~592.
1. [1]
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