Observation of a HI leaving group following ultraviolet photolysis of CH2I2 in water and an ab initio investigation of the O-H insertion/HI elimination reactions of the CH2I-I isopolyhalomethane species with H2O and 2H2O

Journal of Chemical Physics

Volumn 119, Issue 9, 2003, Pages 4671-4681

  Li, Yun Liang ^a   Zhao, Cunyuan ^a   Kwok, Wai Ming ^a   Guan, Xiangguo ^a   Zuo, Peng ^a   Phillips, David Lee ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ANISOTROPY; COMPOSITION EFFECTS; HYDROGEN BONDS; MOLECULAR STRUCTURE; NANOSTRUCTURED MATERIALS; ORGANIC ACIDS; PHOTOLYSIS; THERMAL EFFECTS; ULTRAVIOLET RADIATION; WATER;

CARBENOID SPECIES; ELIMINATION REACTIONS; INSERTION REACTIONS; ISODIIODOMETHANE; POLYHALOMETHANES; ULTRAVIOLET PHOTOLYSIS;

IODINE COMPOUNDS;

EID: 0141676082     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1595636     Document Type: Article

References (90)

1. Th. Class and K. Ballschmiter, J. Atmos. Chem. 6, 35 (1988).
2. S. Klick and K. Abrahamsson, J. Geophys. Res. [Oceans] 97, 12683 (1992).
3. K. G. Heumann, Anal. Chim. Acta 283, 230 (1993).
4. R. M. Moore, M. Webb, R. Tokarczyk, and R. Wever, J. Geophys. Res., [Oceans] 101, 20899 (1996).
5. J. C. Mössigner, D. E. Shallcross, and R. A. Cox, J. Chem. Soc., Faraday Trans. 94, 1391 (1998).
6. C. T. McElroy, C. A. McLinden, and J. C. McConnell, Nature (London) 397, 338 (1999).
7. L. J. Carpenter, W. T. Sturges, S. A. Penkett, and P. S. Liss, J. Geophys. Res. [Oceans] 104, 1679 (1999).
8. B. Alicke, K. Hebstreit, J. Stutz, and U. Platt, Nature (London) 397, 572 (1999).
9. H. E. Simmons and R. D. Smith, J. Am. Chem. Soc. 81, 4256 (1959).
10. D. C. Blomstrom, K. Herbig, and H. E. Simmons, J. Org. Chem. 30, 959 (1965).
11. N. J. Pienta and P. J. Kropp, J. Am. Chem. Soc. 100, 655 (1978).
12. P. J. Kropp, N. J. Pienta, J. A. Sawyer, and R. P. Polniaszek, Tetrahedron 37, 3229 (1981).
13. P. J. Kropp, Acc. Chem. Res. 17, 131 (1984).
14. E. C. Friedrich, S. E. Lunetta, and E. J. Lewis, J. Org. Chem. 54, 2388 (1989).
15. S. Durandetti, S. Sibille, and J. Pérchon, J. Org. Chem. 56, 3255 (1991).
16. J. M. Concellón, P. L. Bernad, and J. A. Pérez-Andrés, Tetrahedron Lett. 39, 1409 (1998).
17. M. Kawasaki, S. J. Lee, and R. Bersohn, J. Chem. Phys. 63, 809 (1975).
18. G. Schmitt, F. J. Comes, J. Photochem. 14, 107 (1980).
19. P. M. Kroger, P. C. Demou, S. J. Riley, J. Chem. Phys. 65, 1823 (1976).
20. J. B. Koffend and S. R. Leone, Chem. Phys. Lett. 81, 136 (1981).
21. S. R. Cain, R. Hoffman, and R. Grant, J. Phys. Chem. 85, 4046 (1981).
22. S. J. Lee and R. Bersohn, J. Phys. Chem. 86, 728 (1982).
23. L. J. Butler, E. J. Hintsa, and Y. T. Lee, J. Chem. Phys. 84, 4104 (1986).
24. L. J. Butler, E. J. Hintsa, and Y. T. Lee, J. Chem. Phys. 86, 2051 (1987).
25. E. A. J. Wannenmacher, P. Felder, and J. R. Huber, J. Chem. Phys. 95, 986 (1991).
26. G. Baum, P. Felder, and J. R. Huber, J. Chem. Phys. 98, 1999 (1993).
27. U. Marvet and M. Dantus, Chem. Phys. Lett. 256, 57 (1996).
28. Q. Zhang, U. Marvet, and M. Dantus, J. Chem. Phys. 109, 4428 (1998).
29. K.-W. Jung, T. S. Ahmadi, and M. A. El-Sayed, Bull. Korean Chem. Soc. 18, 1274 (1997).
30. W. Radloff, P. Farmanara, V. Stert, E. Schreiber, and J. R. Huber, Chem. Phys. Lett. 291, 173 (1998).
31. K. Kavita and P. K. Das, J. Chem. Phys. 112, 8426 (2000).
32. S. L. Baughcum, H. Hafmann, S. R. Leone, and D. Nesbitt, Faraday Discuss. Chem. Soc. 67, 306 (1979).
33. S. L. Baughcum and S. R. Leone, J. Chem. Phys. 72, 6531 (1980).
34. J. Zhang and D. G. Imre, J. Chem. Phys. 89, 309 (1988).
35. W. M. Kwok and D. L. Phillips, Chem. Phys. Lett. 235, 260 (1995)
36. W. M. Kwok and D. L. Phillips, Chem. Phys. Lett. 241, 267 (1995).
37. S. Q. Man, W. M. Kwok, and D. L. Phillips, J. Phys. Chem. 99, 15705 (1995).
38. W. M. Kwok and D. L. Phillips, J. Chem. Phys. 104, 2529 (1996).
39. W. M. Kwok and D. L. Phillips, J. Chem. Phys. 104, 9816 (1996).
40. S. Q. Man, W. M. Kwok, A. E. Johnson, and D. L. Phillips, J. Chem. Phys. 105, 5842 (1996).
41. F. Duschek, M. Schmitt, P. Vogt, A. Materny, and W. Kiefer, J. Raman Spectrosc. 28, 445 (1997).
42. M. Braun, A. Materny, M. Schmitt, W. Kiefer, and V. Engel, Chem. Phys. Lett. 284, 39 (1998).
43. X. Zheng and D. L. Phillips, Chem. Phys. Lett. 313, 467 (1999).
44. D. L. Phillips, Prog. React. Kinet. Mech. 24, 223 (1999).
45. J. P. Simons and P. E. R. Tatham, J. Chem. Soc. A 77, 854 (1966).
46. H. Mohan, K. N. Rao, R. M. Iyer, Radiat. Phys. Chem. 23, 505 (1984).
47. G. Maier and H. P. Reisenbauer, Angew. Chem., Int. Ed. Engl. 25, 819 (1986).
48. G. Maier and H. P. Reisenauer, J. Lu, L. J. Scaad, and B. A. Hess, Jr., J. Am. Chem. Soc. 113, 5117 (1990).
49. L. Andrews, F. T. Prochaska, and B. S. Ault, J. Am. Chem. Soc. 101, 9 (1979).
50. H. Mohan and R. M. Iyer, Radiat. Eff. 39, 97 (1978).
51. H. Mohan and P. N. Moorthy, J. Chem. Soc., Perkin Trans. 2 2, 277 (1990).
52. B. J. Schwartz, J. C. King, J. Z. Zhang, and C. B. Harris, Chem. Phys. Lett. 203, 503 (1993).
53. K. Saitow, Y. Naitoh, K. Tominaga, and Y. Yoshihara, Chem. Phys. Lett. 262, 621 (1996).
54. A. N. Tarnovsky, J.-L. Alvarez, A. P. Yartsev, V. Sündstrom, and E. Åkesson, Chem. Phys. Lett. 312, 121 (1999).
55. A. N. Tarnovsky, W. Wall, M. Rasmusson, T. Pascher, and E. Åkesson, J. Chin. Chem. Soc. (Taipei) 47, 769 (2000).
56. A. N. Tarnovsky, M. Wall, M. Gustafsson, N. Lascoux, V. Sundström, and E. Åkesson, J. Phys. Chem. A 106, 5999 (2002).
57. X. Zheng and D. L. Phillips, J. Phys. Chem. A 104, 6880 (2000).
58. W. M. Kwok, C. Ma, A. E. Parker, D. Phillips, M. Towrie, P. Matousek, and D. L. Phillips, J. Chem. Phys. 113, 7471 (2000).
59. X. Zheng and D. L. Phillips, Chem. Phys. Lett. 324, 175 (2000).
60. X. Zheng and D. L. Phillips, J. Chem. Phys. 113, 3194 (2000).
61. X. Zheng, W. M. Kwok, and D. L. Phillips, J. Phys. Chem. A 104, 10464 (2000).
62. X. Zheng, W.-H. Fang, and D. L. Phillips, J. Chem. Phys. 113, 10934 (2000).
63. X. Zheng, C. W. Lee, Y.-L. Li, W.-H. Fang, and D. L. Phillips, J. Chem. Phys. 114, 8347 (2001).
64. W. M. Kwok, C. Ma, A. W. Parker, D. Phillips, M. Towrie, P. Matousek, X. Zheng, and D. L. Phillips, J. Chem. Phys. 114, 7536 (2001).
65. D. L. Phillips, W.-H. Fang, and X. Zheng, J. Am. Chem. Soc. 123, 4197 (2001).
66. D. L. Phillips and W.-H. Fang, J. Org. Chem. 66, 5890 (2001).
67. Y.-L. Li, K. H. Leung, and D. L. Phillips, J. Phys. Chem. A 105, 10621 (2001).
68. W.-H. Fang, D. L. Phillips, D. Wang, and Y.-L. Li, J. Org. Chem. 67, 154 (2002).
69. Y.-L. Li, D. M. Chen, D. Wang, and D. L. Phillips,J. Org. Chem. 67, 4228 (2002).
70. Y.-L. Li, D. Wang, and D. L. Phillips, J. Chem. Phys. 117, 7931 (2002).
71. B. Zurawski and W. Kutzelnigg, J. Am. Chem. Soc. 100, 2654 (1978).
72. S. Sakai, Int. J. Quantum Chem. 70, 291 (1998).
73. L. B. Harding, H. B. Schlegel, R. Krishnan, and J. A. Pople, J. Phys. Chem. 84, 3394 (1980).
74. C. Wesdemiotis, R. Feng, P. O. Danis, E. R. Williams, and F. W. Lafferty, J. Am. Chem. Soc. 108, 5847 (1986).
75. B. F. Yates, W. J. Bouma, and L. Random, J. Am. Chem. Soc. 109, 2250 (1987).
76. S.P. Walch, J. Chem. Phys. 98, 3163 (1993).
77. C. Gonzalez, A. Restrepo-Cossio, M. Márquez, and K. B. Wiberg, J. Am. Chem. Soc. 118, 5408 (1996).
78. C. J. Moody and G. H. Whitman in Reactive Intermediates, edited by S. G. Davies (Oxford University Press, New York) 1992.
79. J. R. Pliego, Jr., and W. B. De Almeida, J. Phys. Chem. 100, 12410 (1996).
80. J. R. Pliego, Jr., and W. B. De Almeida, J. Phys. Chem. A 103, 3904 (1999).
81. W. M. Kwok, C. Ma, A. W. Parker, D. Phillips, W. Towrie, P. Matousek, and D. L. Phillips, J. Phys. Chem. A 107, 2624 (2003).
82. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburg PA, Inc., Pittsburgh PA, 1998.
83. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
84. A. P. Scott and L. Random, J. Phys. Chem. 100, 16502 (1996).
85. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Chem. 58, 1200 (1980).
86. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
87. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
88. C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
89. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
90. See EPAPS Documents No. E-JCPSA6-119-008333 for supporting information on the Cartesian coordinates, total energies and vibrational zero-point energies for selected stationary structures given in Figs. 2-5. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.