Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

Chemical Physics Letters

Volumn 501, Issue 1-3, 2010, Pages 11-15

  Iuga, Cristina ^a,b   Alvarez Idaboy, J Raul ^b   Vivier Bunge, Annik ^a  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC WATER; COMPUTATIONAL KINETICS; GLYOXAL; OH REACTION; PSEUDO SECOND ORDER; RATE ENHANCEMENT; TRANSITION STATE; WATER COMPLEXES; WATER MOLECULE;

ATMOSPHERIC CHEMISTRY; CATALYSIS; CHEMICAL ANALYSIS; MOLECULES; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION RATES; TROPOSPHERE;

COMPUTATIONAL CHEMISTRY;

EID: 78649634277     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.10.043     Document Type: Article

References (31)

1. S. Aloisio, and J.S. Francisco Acc. Chem. Res. 33 2000 825
2. I.W. Smith, and A.R. Ravishankara J. Phys. Chem. A 106 2002 4798
3. J.C. Hansen, and J.S. Francisco Chem. Phys. Chem. 3 2002 833
4. E. Vöhringer-Martinez, B. Hansmann, H. Hernandez, J.S. Francisco, J. Troe, and B. Abel Science 315 2007 497
5. I. Smith Science 315 2007 470
6. A. Galano, J.R. Alvarez-Idaboy, atmospheric reactions of oxygenated compounds + OH radicals: role of hydrogen-bonded intermediates and transition states. in: Goodsite, M.E., Johnson, M.S., (Eds.), Advances in Quantum Chemistry, vol. 55, Applications of Quantum Chemistry to the Atmosphere, Elsevier, Amsterdam, 2008, Chapter 12, 245.
7. H.T. Chen, J.G. Chang, and H.L. Chen J. Phys. Chem. A 112 2008 8093
8. R.J. Buszek, and J.S. Francisco J. Phys. Chem. A 113 2009 5333
9. Y. Luo, S. Maeda, and K. Ohno Chem. Phys. Lett. 469 2009 57
10. K. Pfeilsticker, A. Lotter, C. Peters, and H. Bösch Science 300 2003 2078
11. M.E. Dunn, E.K. Pokon, and G.C. Shields J. Am. Chem. Soc. 126 2004 2647
12. A. Galano, M. Narciso-López, and M. Francisco-Márquez J. Phys. Chem. A 114 2008 5796
13. V. Vaida, and J.E. Headrick J. Phys. Chem. A 104 2000 5401
14. B. Long, X-f. Tan, D-s. Ren, W-j. Zhang, J Mol Struct: THEOCHEM 956 (2010) 44.
15. C. Iuga, J.R. Alvarez-Idaboy, L. Reyes, and A. Vivier-Bunge J. Phys. Chem. Lett. 1 2010 3112
16. H. Eyring J. Chem. Phys. 3 1935 107
17. M.G. Evans, and M. Polanyi Trans. Faraday Soc. 31 1935 875
18. D.G. Truhlar, W.L. Hase, and J.T. Hynes J. Phys. Chem. 87 1983 2264
19. W.T. Duncan, R.L. Bell, and T.N. Truong J. Comput. Chem. 19 1998 1039
20. S. Zhang, T.N. Truong, VKLab version 1.0, University of Utah, 2001.
21. C. Eckart Phys. Rev. 35 1930 1303
22. P. Hobza, and Z. Havlas Chem. Rev. 100 2000 4253
23. A.J. Barnes, J. Mol. Struct. 704 (2004) 3, and references therein.
24. A. Vega-Rodriguez, and J.R. Alvarez-Idaboy Phys. Chem. Chem. Phys. 11 2009 7649
25. J.R. Alvarez-Idaboy, N. Mora-Diez, and A. Vivier-Bunge J. Am. Chem. Soc. 122 2000 3715
26. J.R. Alvarez-Idaboy, N. Mora-Diez, R.J. Boyd, and A. Vivier-Bunge J. Am. Chem. Soc. 123 2001 2018
27. K.J. Feierabend R. K. Talukdar, J. B. Burkholder, J. Phys. Chem. A 112 2008 73
28. C.N. Plum, E. Sanhueza, R. Atkinson, W.P.L. Carter, and J.N. Pitts Jr Environ. Sci. and Technol. 17 1983 479
29. A. Galano, J.R. Alvarez-Idaboy, M.E. Ruiz-Santoyo, and A. Vivier-Bunge Chem. Phys. Chem. 5 2004 1379
30. V.H. Uc, J.R. Alvarez-Idaboy, A. Galano, and A. Vivier-Bunge J. Phys. Chem. A 112 2008 7608
31. S. Canneaux, N. Sokolowski-Gomez, F. Bohr, and S. Dobe Phys. Chem. Chem. Phys. 6 2004 5172