On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: A theoretical pseudo-second-order kinetics study

Theoretical Chemistry Accounts

Volumn 129, Issue 2, 2011, Pages 209-217

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

^a Universidad Nacional Autonoma de Mexico Facultad de Quimica   (Mexico)

^b UNIVERSIDAD AUTÓNOMA METROPOLITANA AZCAPOTZALCO   (Mexico)

^c DEPARTAMENTO DE QUÍMICA   (Mexico)

^d Mexico EU International Collaboration Network RMAYS   (Mexico)

Author keywords

Atmospheric oxidation; Kinetics; Pseudo second order; VOC water complexation; Water catalysis; Water assisted

Indexed keywords

EID: 79955471477     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0921-0     Document Type: Article

References (69)

1. Iuga C, Alvarez-Idaboy JR, Reyes L, Vivier-Bunge A (2010) J Phys Chem Lett 1: 3112.
2. Iuga C, Alvarez-Idaboy JR, Vivier-Bunge A (2010) Chem Phys Lett 501: 11.
3. Chen HT, Chang JG, Chen HL (2008) J Phys Chem A 112: 8093.
4. Buszek RJ, Francisco JS (2009) J Phys Chem A 113: 5333.
5. Luo Y, Maeda S, Ohno K (2009) Chem Phys Lett 469: 57.
6. Vöhringer-Martinez E, Hansmann B, Hernandez H, Francisco JS, Troe J, Abel B (2007) Science 315: 497.
7. Smith I (2007) Science 315: 470.
8. Suma K, Sumiyoshi Y, Endo Y (2006) Science 311: 1278.
9. Aloisio S, Francisco JS (2000) Acc Chem Res 33: 825.
10. Smith IW, Ravishankara AR (2002) J Phys Chem A 106: 4798.
11. Hansen JC, Francisco JS (2002) Chem Phys Chem 3: 833.
12. Nelander B (1980) Chem Phys 72: 77.
13. Engdahl A, Nelander B (1983) Chem Phys Lett 100: 129.
14. Peterson KI, Klemperer W (1984) J Chem Phys 81: 3842.
15. Block PA, Marshall MD, Pedersen LG, Miller RE (1992) J Chem Phys 96: 7321.
16. Nelander B (1992) Chem Phys 159: 28l.
17. Zhang XK, Lewars EG, March RE, Pads JM (1993) J Phys Chem 97: 4320.
18. Engdahl A (1993) Chem Phys 178: 305.
19. Bakkas N, Bouteiller Y, Loutellier A, Perchard JP, Racine S (1993) J Chem Phys 99: 3335.
20. Priem D, Ha TK, Baudera A (2000) J Chem Phys 113: 169.
21. Kuma S, Slipchenko MN, Momose T, Vilesov AF (2007) Chem Phys Lett 439: 265.
22. Hartt GM, Shields GC, Kirschner KN (2008) J Phys Chem A 112: 4490.
23. Nedic M, Wassermann TN, Xue Z, Zielke P, Suhm MA (2008) Phys Chem Chem Phys 10: 5953.
24. Singh HB, Ohara D, Herlth D, Sachse W, Blake DR, Bradshaw JD, Kanakidou M, Crutzen PJ (1994) J Geophys Res 99: 1805.
25. Singh HB, Kanakidou M, Crutzen PJ, Jacob DJ (1995) Nature 378: 50.
26. McKeen SA, Gierczak T, Burkholder JB, Wennberg PO, Hanisco TF, Keim ER, Gao RS, Liu SC, Ravishankara AR, Fahey DW (1997) Geophys Res Lett 24: 3177.
27. Arnold F, Schneider J, Gollinger K, Schlager H, Schulte P, Hage DE, Whitefield PD, van Velthoven P (1997) Geophys Res Lett 24: 57.
28. Knop G, Arnold F (1987) Geophys Res Lett 14: 1262.
29. Singh HB, Chen Y, Gregory GL, Sachse GW, Talbot R, Blake DR, Bradshaw JD, Kondo Y, Heikes B, Thornton D (1997) Geophys Res Lett 24: 127.
30. Gierczak T, Burkholder JB, Bauerle S, Ravishankara AR (1998) Chem Phys Lett 213: 229.
31. Atkinson R (1989) J Phys Chem Ref Data, Monograph 1-2.
32. Atkinson R (1994) J Phys Chem Ref Data, Monograph 2-9.
33. Atkinson R, Baulch DL, Cox RA, Hampson RF Jr, Kerr JA, Rossi MJ, Troe J (1999) J Phys Chem Ref Data 28: 191.
34. Atkinson R, Baulch DL, Cox RA, Hampson RF Jr, Kerr JA, Troe J (1989) J Phys Chem Ref Data 18: 881.
35. DeMore WB, Sander SP, Golden DM, Hampson RF, Kurylo MJ, Howard CJ, Ravishankara AR, Kolb CE, Molina MJ (1997) Chemical Kinetics and photochemical data for Use in stratospheric modeling. Evaluation number 12. JPL publication 97-4.
36. Wollenhaupt M, Carl SA, Horowitz A, Crowley JN (2000) J Phys Chem A 104: 2695.
37. Gierczak T, Ravishankara AR (2000) 16th International Symposium on Gas Kinetics, Cambridge, July 23-27, Poster PB13.
38. Alvarez-Idaboy JR, Cruz-Torres A, Galano A, Ruiz-Santoyo ME (2004) J Phys Chem A 108: 2740.
39. Caralp F, Forst W, Henon E, Bergeat A, Bohr F (2006) Phys Chem Chem Phys 8: 1072.
40. Canneaux S, Sokolowski-Gomez N, Bohr F, Dobe S (2004) Phys Chem Chem Phys 6: 5172.
41. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision A. 02. Gaussian, Inc., Wallingford CT.
42. Alvarez-Idaboy JR, Galano A, Bravo-Pérez G, Ruiz-Santoyo ME (2001) J Am Chem Soc 123: 8387.
43. Galano A, Alvarez-Idaboy JR, Ruiz-Santoyo ME, Vivier-Bunge A (2004) Chem Phys Chem 5: 1379.
44. Galano A, Alvarez-Idaboy JR, Ruiz-Santoyo ME, Vivier-Bunge A (2005) J Phys Chem A 109: 169.
45. Galano A, Cruz-Torres A, Alvarez-Idaboy JR (2006) J Phys Chem A 110: 1917.
46. Szori M, Fittschen C, Csizmadia IG, Viskolcz J (2006) Chem Theory Comput 2: 1575.
47. Alvarez-Idaboy JR, Galano A (2010) Theo Chem Acc 126: 75.
48. Wallnoefer HG, Fox T, Liedl KR, Tautermann CS (2010) Phys Chem Chem Phys 12: 14941.
49. Eyring H (1935) J Chem Phys 3: 107.
50. Evans MG, Polanyi M (1935) Trans Faraday Soc 31: 875.
51. Truhlar DG, Hase WL, Hynes JT (1983) J Phys Chem 87: 2264.
52. Duncan WT, Bell RL, Truong TN (1998) J Comput Chem 19: 1039.
53. Zhang S, Truong TN (2001) VKLab version 1. 0, University of Utah.
54. Eckart C (1930) Phys Rev 35: 1303.
55. Galano A, Narciso-López M, Francisco-Márquez M (2008) J Phys Chem A 114: 5796.
56. Smiechowski M (2009) Chem Phys Lett 480: 178.
57. Millet DB, Goldstein AH, James D. Allan JD, Bates TS, Boudries H, Bower KN, Coe H, Ma Y, McKay M, Quinn PK, Sullivan A, Weber RJ, Worsnop DR (2004) J. Geophys. Res., 109: D23S16.
58. Alvarez-Idaboy JR, Mora-Diez N, Vivier-Bunge A (2000) J Am Chem Soc 122: 3715.
59. Alvarez-Idaboy JR, Mora-Diez N, Boyd RJ, Vivier-Bunge A (2001) J Am Chem Soc 123: 2018.
60. Mora-Diez N, Alvarez-Idaboy JR, Boyd RJ, Boyd RJ (2001) J Phys Chem A 105: 9034.
61. Galano A, Alvarez-Idaboy JR (2008) In: Goodsite ME, Johnson MS (eds) Advances in quantum chemistry: applications of quantum chemistry to the atmosphere, vol 55, chap 12. Elsevier, Amsterdam, p 245.
62. Francisco-Marquez M, Alvarez-Idaboy JR, Galano A, Vivier-Bunge A (2003) Phys Chem Chem Phys 5: 1392.
63. Uc VH, Alvarez-Idaboy JR, Galano A, Vivier-Bunge A (2008) J Phys Chem A 112: 7608.
64. Galano A, Alvarez-Idaboy JR, Bravo-Perez G, Ruiz-Santoyo ME (2002) Phys Chem Chem Phys 4: 4648.
65. Vega-Rodriguez A, Alvarez-Idaboy JR (2009) Phys Chem Chem Phys 11: 7649.
66. Uc VH, Alvarez-Idaboy JR, Galano A, Garcia-Cruz I, Vivier-Bunge A (2006) J Phys Chem A 110: 10155.
67. Zhang D, Zhang R, Park J, North SW (2002) J Am Chem Soc 124: 9600.
68. Zhao J, Khalizov A, Zhang R (2009) J Phys Chem A 113: 680.
69. Wang L, Khalizov AF, Zheng J, Xu W, Ma Y, Lal V, Zhang R (2010) Nature Geosci 3: 238.