Will water act as a photocatalyst for cluster phase chemical reactions Vibrational overtone-induced dehydration reaction of methanediol

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Kramer, Zeb C ^a   Takahashi, Kaito ^a,b   Vaida, Veronica ^a   Skodje, Rex T ^a  

^a UNIVERSITY OF COLORADO   (United States)

^b INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BARRIER ENERGY; BARRIER LOWERING; CATALYTIC EFFECTS; DEHYDRATION REACTIONS; DYNAMICAL MODELING; DYNAMICAL SIMULATION; DYNAMICAL THRESHOLD; PHOTON ENERGY; QUANTUM CHEMISTRY CALCULATIONS; REACTION DYNAMICS; THERMALLY INDUCED REACTIONS; THRESHOLD EFFECT; TRANSITION STATE; TRANSITION STATE ENERGIES; WATER ACT; WATER CATALYSIS; WATER MOLECULE;

CALCULATIONS; CATALYSIS; HYDROGEN; QUANTUM CHEMISTRY; QUANTUM YIELD;

DEHYDRATION;

GLYCOL; WATER;

ARTICLE; CATALYSIS; CHEMISTRY; PHOTOCHEMISTRY; QUANTUM THEORY; VIBRATION;

CATALYSIS; GLYCOLS; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY; VIBRATION; WATER;

EID: 84860475634     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4704767     Document Type: Article

References (66)

1. D. C. Rideout and R. Breslow, J. Am. Chem. Soc. 102, 7816 (1980). 10.1021/ja00546a048
2. R. Breslow, Acc. Chem. Res. 24, 159 (1991). 10.1021/ar00006a001
3. R. N. Butler and A. G. Coyne, Chem. Rev. 110, 6302 (2010). 10.1021/cr100162c
4. C. Wittig, S. Sharpe, and R. A. Beaudet, Acc. Chem. Res. 21, 341 (1988). 10.1021/ar00153a004
5. K. V. Nelson and I. Benjamin, Chem. Phys. Lett. 492, 220 (2010). 10.1016/j.cplett.2010.04.057
6. R. B. Gerber, A. B. McCoy, and A. Garciavela, Annu. Rev. Phys. Chem. 45, 275 (1994). 10.1146/annurev.pc.45.100194.001423
7. Y. S. Li, R. M. Whitnell, K. R. Wilson, and R. D. Levine, J. Phys. Chem. 97, 3647 (1993). 10.1021/j100117a003
8. M. Re and D. Laria, J. Chem. Phys. 105, 4584 (1996). 10.1063/1.472539
9. V. Vaida and J. E. Hendrick, J. Phys. Chem. A 104, 5401 (2000). 10.1021/jp000115p
10. V. Vaida, H. G. Kjaergaard, P. E. Hintze, and D. J. Donaldson, Science 299, 1566 (2003). 10.1126/science.1079297
11. E. Vohringer-Martinez, B. Hansmann, H. Hernandez, J. S. Francisco, J. Troe, and B. Abel, Science 315, 497 (2007). 10.1126/science.1134494
12. M. Staikova, M. Oh, and D. J. Donaldson, J. Phys. Chem. A 109, 597 (2004). 10.1021/jp046141v
13. B. Njegic, J. D. Raff, B. J. Finlayson-Pitts, M. J. Gordon, and R. B. Gerber, J. Phys. Chem. A 114, 4609 (2010). 10.1021/jp912155a
14. S. Aloisio and J. S. Francisco, Acc. Chem. Res. 33, 825 (2000). 10.1021/ar000097u
15. H. G. Kjaergaard, T. W. Robinson, D. L. Howard, J. S. Daniel, J. E. Headrick, and V. Vaida, J. Phys. Chem. A 107, 10680 (2003). 10.1021/jp035098t
16. V. Vaida, H. G. Kjaergaard, and K. J. Feierabend, Int. Rev. Phys. Chem. 22, 203 (2003). 10.1080/0144235031000075780
17. V. Vaida, J. Chem. Phys. 135, 020901 (2011). 10.1063/1.3608919
18. K. R. Leopold, Annu. Rev. Phys. Chem. 62, 327 (2011). 10.1146/annurev-physchem-032210-103409
19. A. A. Vigasin and Z. Slanina, Molecular Complexes in Earths Planetary, Cometary and Interstellar Atmospheres (World Scientific, Singapore, 1998).
20. P. G. Sennikov, S. K. Ignatov, and O. Schrems, ChemPhysChem 6, 392 (2005). 10.1002/cphc.200400405
21. J. C. Hansen and J. S. Francisco, ChemPhysChem 3, 833 (2002). 10.1002/1439-7641(20021018)3:10833::AID-CPHC8333.0.CO;2-0
22. T. Yamabe, K. Yamashita, M. Kaminovama, M. Koizumi, A. Tachbana, and K. Fukui, J. Phys. Chem. 88, 1459 (1984). 10.1021/j150652a003
23. C. E. Kolb, J. T. Jayne, D. R. Worsnop, M. J. Molina, R. F. Meads, and A. A. Viggiano, J. Am. Chem. Soc. 116, 10314 (1994); 10.1021/ja00101a067
24. J. T. Janye, U. Pöschl, Y.-M. Chen, D. Dai, L. T. Molina, D. R. Worsnop, C. E. Kolb, and M. J. Molina, J. Phys. Chem. 101, 10316 (1997).
25. E. R. Lovejoy, D. R. Hanson, and L. G. Long, J. Phys. Chem. 100, 19911 (1996). 10.1021/jp962414d
26. K. Morokuma and C. Muguruma, J. Am. Chem. Soc. 116, 10316 (1994). 10.1021/ja00101a068
27. Y. Miller and R. B. Gerber, J. Am. Chem. Soc. 128, 9594 (2006). 10.1021/ja062890
28. L. J. Larson, M. Kuno, and F. M. Tao, J. Chem. Phys. 112, 8830 (2000). 10.1063/1.481532
29. D. L. Phillips, Z. Cunyuan, and D. Wang, J. Phys. Chem. A 109, 9653 (2005). 10.1021/jp053015y
30. K. Brudnik, Wojcik-Pastuszka, J. T. Jodkowski, and J. Leszcynski, J. Mol. Model. 14, 1159 (2008). 10.1007/s00894-008-0358-0
31. K. Takahashi, Z. C. Kramer, V. Vaida, and R. T. Skodje, Phys. Chem. Chem. Phys. 9, 3864 (2007). 10.1039/b705264b
32. Z. C. Kramer, K. Takahashi, and R. T. Skodje, J. Am. Chem. Soc. 132, 15154 (2010). 10.1021/ja107335t
33. D. R. Kent, S. L. Widicus, G. A. Blake, and W. G. Goddard III, J. Chem. Phys. 119, 17 (2003). 10.1063/1.1596392
34. R. Zhu and M. C. Lin, Chem. Phys. Lett. 354, 217 (2002). 10.1016/S0009-2614(02)00063-5
35. C. Deng, X. P. Wu, X. M. Sun, Y. Ren, and Y. H. Sheng, J. Comput. Chem. 30, 285 (2008). 10.1002/jcc.21058
36. M. Staikova and D. J. Donaldson, Phys. Chem. Earth, Part C, Sol.-Terr. Planet. Sci. 26, 473 (2001).
37. B. Long, W. J. Zhang, X. F. Tan, Z. W. Long, Y. B. Wang, and D. S. Ren, J. Phys. Chem. A 115, 1350 (2011). 10.1021/jp107550w
38. S. Jorgensen and H. G. Kjaergaard, J. Phys. Chem. A 114, 4857 (2010). 10.1021/jp910202n
39. J. H. Gutow, D. Klenerman, and R. N. Zare, J. Phys. Chem. 92, 172 (1988). 10.1021/j100312a037
40. F. F. Crim, J. Phys. Chem. 100, 12725 (1996). 10.1021/jp9604812
41. L. J. Butler, T. M. Ticich, M. D. Likar, and F. F. Crim, J. Chem. Phys. 85, 2331 (1986). 10.1063/1.451081
42. D. J. Donaldson, A. F. Tuck, and V. Vaida Chem. Rev. 103, 4717 (2003). 10.1021/cr0206519
43. D. G. Truhlar, W. L. Hase, and J. T. Hynes, J. Phys. Chem. 87, 2664 (1983). 10.1021/j100238a003
44. S. Wolfe, C.-K. Kim, K. Yang, N. Weinberg, and Z. Shi, J. Am. Chem. Soc. 117, 4240 (1995). 10.1021/ja00120a005
45. N. Matybayasi, S. Morooka, M. Nakahara, and H. J. Takahashi, J. Mol. Liq. 134, 58 (2007). 10.1016/j.molliq.2006.12.002
46. M. Mugnai, G. Cardini, V. Schenttino, and C. J. Neilsen, Mol. Phys. 105, 2003 (2007). 10.1080/00268970701513864
47. J. G. M. Winkelman, M. Ottens, and A. A. C. M. Beenackers, Chem. Eng. Sci. 55, 2065 (2000). 10.1016/S0009-2509(99)00498-4
48. J. G. M. Winkelman, O. K. Voorwinde, M. Ottens, A. A. C. M. Beenackers, and L. P. B. M. Jannsen, Chem. Eng. Sci. 57, 4067 (2002). 10.1016/S0009-2509(02) 00358-5
49. A. D. Becke, J. Chem. Phys. 98, 5648 (1992); 10.1063/1.464913
50. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, J. Comp. Chem. 4, 294 (1983); 10.1002/jcc.540040303
51. M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982);
52. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973); 10.1007/BF00533485
53. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972); 10.1063/1.1677527
54. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); 10.1103/PhysRevB.37.785
55. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
56. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
57. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2002.1, a package of ab initio programs, 2002, see http://www.molpro.net.
58. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
59. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
60. D. K. Havey, K. Feierabend, K. Takahashi, R. T. Skodje, and V. Vaida, J. Phys. Chem. A, 110, 6439 (2006). 10.1021/jp060602q
61. K. Takahashi, K. L. Plath, R. T. Skodje, and V. Vaida, J. Phys. Chem. A. 112, 7321 (2008). 10.1021/jp803225c
62. K. L. Plath, K. Takahashi, R. T. Skodje, and V. Vaida, J. Phys. Chem. A 113, 7294 (2009). 10.1021/jp810687t
63. K. L. Plath, J. L. Axson, G. C. Nelson, K. Takahashi, R. T. Skodje, and V. Vaida, React. Kinet. Catal. Lett. 96, 209 (2009). 10.1007/s11144-009-5528-2
64. K. Takahashi, K. L. Plath, J. L. Axson, G. C. Nelson, R. T. Skodje, and V. Vaida, J. Chem. Phys. 132, 094305 (2010). 10.1063/1.3327839
65. D.-H. Lu and W. L. Hase, J. Phys. Chem. 92, 3217 (1998). 10.1021/j100322a033
66. J. M. Miller, V. Bakkem, W. Chen, W. L. Hase, and H. B. Schlegel, J. Chem. Phys. 111, 3800 (1999). 10.1063/1.480037