Mobility mechanism of hydroxyl radicals in aqueous solution via hydrogen transfer

Journal of the American Chemical Society

Volumn 134, Issue 1, 2012, Pages 532-538

  Codorniu Hernández, Edelsys ^a   Kusalik, Peter G ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CAR-PARRINELLO MOLECULAR DYNAMICS; CRUCIAL KNOWLEDGE; ELECTRON-PROTON TRANSFERS; HYDROGEN TRANSFER; HYDROXYL RADICALS; INFLUENCE OF WATER; MOLECULAR MECHANISM; RAPID PROCESS; REACTIVE OXYGEN SPECIES; SCIENTIFIC FIELDS; STRUCTURAL FLUCTUATIONS; WATER MOLECULE;

ELECTRONIC STRUCTURE; HYDRATION; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; REACTION KINETICS;

SOLUTIONS;

HYDROGEN; HYDROXYL RADICAL; PROTON; WATER;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; DIFFUSION; ELECTRON; ENERGY; HYDRATION; HYDROGEN TRANSFER; MOLECULAR DYNAMICS; MOLECULAR MECHANICS;

HYDROGEN; HYDROXYL RADICAL; KINETICS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 84855686602     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja208874t     Document Type: Article

References (38)

1. Garrett, B. C. Chem. Rev. 2005, 105, 355-390
2. Isaksen, I. S. A.; Dalsøren, S. B. Science 2011, 331, 38-39
3. Allodi, M. -A.; Dunn, M.-E.; Livada, J.; Kirschner, K. -N; Shields, G.-C. J. Phys. Chem. A 2006, 110, 13283-13289
4. Manda, G.; Nechifor, M. -T.; Neagu, T.-M. Curr. Chem. Biol. 2009, 3, 342-366
5. Mitroka, S.; Zimmeck, S.; Troya, D.; Tanko, J.-M. J. Am. Chem. Soc. 2010, 132, 2907-2913
6. Vohringer-Martinez, E.; Hansmann, B.; Hernandez-Soto, H.; Francisco, J. S.; Troe, J.; Abel, B. Science 2007, 315, 497-501
7. Dubey, M. K.; Mohrschladt, R.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. A 1997, 101, 1494-1500
8. Uchimaru, T.; Chandra, A-K; Tsuzuki, S.; Sugie, M.; Sekiya, A. J. Comput. Chem. 2003, 24, 1538-1548
9. Soloveichik, P.; O'Donnell, B.-A; Lester, M.-I. J. Phys. Chem. A 2010, 114, 1529-1538
10. Du, S.; Francisco, J.-S.; Schenter, G.-K.; Iordanov, T.-D.; Garrett, B.-C.; Dupuis, M.; Li, J. J. Chem. Phys. 2006, 124, 224318-15
11. Galano, A.; Narciso-López, M.; Fransisco-Marquez, M. J. Phys. Chem. A 2010, 114, 5796-5809
12. Vassilev, P.; Louwerse, M.-J.; Baerends, E.-J. Chem. Phys. Lett. 2004, 398, 212-216
13. Vassilev, P.; Louwerse, M.-J.; Baerends, E.-J. J. Phys. Chem. B 2005, 109, 23605-23610
14. Tuckerman, M. E.; Marx, D.; Parrinello, M. Nature 2002, 417, 925-929
15. Tuckerman, M. E.; Chandra, A.; Marx, D. Acc. Chem. Res. 2006, 39, 151-158
16. Khalack, J.-M.; Lyubartsev, A.-P. J. Phys. Chem. A 2005, 102, 378-386
17. VandeVondele, J.; Sprik, M. Phys. Chem. Chem. Phys. 2005, 7, 1363-1367
18. Codorniu-Hernández, E.; Kusalik, P. G. J. Chem. Theory Comput. 2011, 7, 3725-3732
19. Lundberg, M.; Siegbahn, P. E. M. J. Chem. Phys. 2005, 122, 224103
20. Hamad, S.; Lago, S.; Mejas, J. A. J. Phys. Chem. A 2002, 106, 9104-9113
21. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
22. CPMD; IBM Corp.: Armonk, NY, 2006; MPI für Festkörperforschung: Stuttgart, Germany, 2001.
23. Becke, A. Phys. Rev. A 1998, 38, 3098-3100
24. Lee, C.; Yang, W.; Parr, R. Phys Rev. B 1998, 37, 785-789
25. Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. J. Chem. Phys. 2000, 112, 1670-1678
26. Boese, A. D.; Martin, J. M. J. Chem. Phys. 2004, 121, 3405-3416
27. VandeVondele, J.; Mohamed, F.; Krack, M.; Hutter, J.; Sprik, M.; Parrinello, M. J. Chem. Phys. 2005, 122, 14515
28. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006
29. Goedecker, S.; Teter, M.; Hutter J. Phys. Rev. B 1996, 54, 1703-1710
30. Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635
31. Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 109, 7737-7745
32. Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 20, 12562-12566
33. Ensig, B.; Laio, A.; Parrinello, M.; Klein, M. L. J. Phys. Chem. B. 2005, 109, 6676-6687
34. Adriaanse, C.; Sulpizi, M.; VandeVondele, J.; Sprik, M. J. Am. Chem. Soc. 2009, 131, 6046-6047
35. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 9, 5397-5403
36. Hang, M.; Meyer, T. Chem. Rev. 2007, 107, 5004-5064
37. Iglev, H.; Fisher, M. K.; Gliserin, A.; Laubereau, A. J. Am. Chem. Soc. 2011, 133, 790-795
38. Schwarz, H. A. J. Phys. Chem. 1969, 73, 1928-1937