A Combined theoretical and experimental study on the role of spin states in the chemistry of fe(co)5 photoproducts

Journal of the American Chemical Society

Volumn 131, Issue 10, 2009, Pages 3583-3592

  Besora, Maria ^b   Carreón Macedo, José Luis ^b   Cowan, Alexander J ^a   George, Michael W ^a   Harvey, Jeremy N ^b   Portius, Peter ^a   Ronayne, Kate L ^c   Sun, Xue Zhong ^c   Towrie, Michael ^c  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION RATE; CONDENSED PHASE; DENSITY FUNCTIONAL THEORY CALCULATIONS; ENERGY SURFACE; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; GAS-PHASE MEASUREMENT; GASPHASE; N-HEPTANES; NEW MECHANISMS; NON-ADIABATIC TRANSITIONS; PHOTOPRODUCTS; REACTION ORDERS; SPIN CROSSOVERS; SPIN STATE; SUPER-CRITICAL; TEMPERATURE DEPENDENCE; THEORETICAL STUDY; TRIPLET POTENTIAL;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; GASES; HEPTANE; IRON COMPOUNDS; LIGANDS; PHASE MEASUREMENT; PHOTOLYSIS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SPIN DYNAMICS; XENON;

ADDITION REACTIONS;

ARGON; FERRIC ION; HEPTANE; LIGAND; XENON;

ACCELERATION; ADDITION REACTION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; GAS; PHOTOLYSIS; ROOM TEMPERATURE; SUPERCRITICAL FLUID; THEORY;

EID: 67749097779     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja807149t     Document Type: Article

References (83)

1. (a) Poli, R. Acc. Chem. Res. 1997, 30, 494-501.
2. (b) Schwarz, H. Int. J. Mass Spec. 2004, 237, 75-105.
3. (c) Poli, R. J. Organomet. Chem. 2004, 689, 4291-4304.
4. Detrich, J. L.; Reinaud, O. M.; Rheingold, A. L.; Theopold, K. H. J. Am. Chem. Soc. 1995, 117, 11745-11748.
5. Yarkony, D. R. J. Am. Chem. Soc. 1992, 114, 5406-5411.
6. Ohsaku, M.; Koga, N.; Morokuma, K. J. Chem. Soc., Perkin Trans. 2 1993, 71-74.
7. Cui, Q.; Morokuma, K. J. Chem. Phys. 1997, 107, 4951-4959.
8. Cui, Q.; Morokuma, K.; Bowman, J. M.; Klippenstein, S. J. J. Chem. Phys. 1999, 110, 9469-9482.
9. Aschi, M.; Grandinetti, F. J. Chem. Phys. 1999, 111, 6759-6768.
10. Harvey, J. N. Phys. Chem. Chem. Phys. 2007, 9, 331-343.
11. Koga, N.; Morokuma, K. Chem. Phys. Lett. 1985, 119, 371-374.
12. Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1994, 223, 269-274.
13. Yarkony, D. R. J. Phys. Chem. 1993, 97, 4407-4412.
14. (a) Poli, R.; Harvey, J. N. Chem. Soc. Rev. 2003, 32, 1-8.
15. (b) Smith, K. M.; Poli, R.; Harvey, J. N. New J. Chem. 2000, 24, 77-80.
16. (c) Carreon-Macedo, J.-L.; Harvey, J. N. J. Am. Chem. Soc. 2004, 126, 5789-5797.
17. Lorquet, J. C.; Leyh-Nihant, B. J. Phys. Chem. 1988, 92, 4778-4783.
18. Harvey, J. N.; Aschi, M. Faraday Discuss. 2003, 124, 129-143.
19. Harvey, J. N.; Aschi, M. Phys. Chem. Chem. Phys. 1999, 1, 5555-5563.
20. Snee, P. T.; Yang, H.; Kotz, K. T.; Payne, C. K.; Harris, C. B. J. Phys. Chem. A 1999, 103, 10426-10432.
21. (a) Yang, H.; Asplund, M. C.; Kotz, K. T.; Wilkens, M. J.; Frei, H.; Harris, C. B. J. Am. Chem. Soc. 1998, 120, 10154-10165.
22. (b) Snee, P. T.; Payne, C. K.; Kotz, K. T.; Yang, H.; Harris, C. B. J. Am. Chem. Soc. 2001, 123, 2255-2264.
23. Poliakoff, M.; Turner, J. J. Angew. Chem., Int. Ed. 2001, 40, 2809-2812.
24. Hall, C.; Jones, W. D.; Mawby, R. J.; Osman, R.; Perutz, R. N.; Whittlesey, M. K. J. Am. Chem. Soc. 1992, 114, 7425-7435.
25. Macgregor, S. A.; Eisenstein, O.; Whittlesey, M. K.; Perutz, R. N. J. Chem. Soc., Dalton Trans. 1998, 291.
26. Bengali, A. A.; Bergman, R. G.; Moore, C. B. J. Am. Chem. Soc. 1995, 117, 3879-3880.
27. Siegbahn, P. E. M. J. Am. Chem. Soc. 1996, 118, 1487-1496.
28. Rimmer, R. D.; Grills, D. C.; Fan, H.; Ford, P. C.; Caulton, K. G. J. Am. Chem. Soc. 2008, 129, 15430-15431.
29. Ingleson, M. J.; Pink, M.; Fan, H.; Caulton, K. G. J. Am. Chem. Soc. 2008, 129, 4262-4276.
30. Harvey, J. N.; Poli, R. Dalton Trans. 2003, 4100-4106.
31. Ouderkirk, A. J.; Weitz, E. J. Chem. Phys. 1983, 79, 1089-1091.
32. Ryther, R. J.; Weitz, E. J. Phys. Chem. 1991, 95, 9841-9852.
33. Leadbeater, N. Coord. Chem. Rev. 1999, 188, 35-70.
34. Poliakoff, M.; Turner, J. J. J. Chem. Soc., Dalton Trans. 1974, 2276-2285.
35. Poliakoff, M. J. Chem. Soc., Dalton Trans. 1974, 210-212.
36. Ryther, R. J.; Weitz, E. J. Phys. Chem. 1992, 96, 2561-2567.
37. Seder, T. A.; Ouderkirk, A. J.; Weitz, E. J. Chem. Phys. 1986, 85, 1977-1986.
38. Ihee, H.; Cao, J.; Zewail, A. H. Angew. Chem., Int. Ed. 2001, 40, 1532-1536.
39. Trushin, S. A.; Fuss, W.; Kompa, K. L.; Schmid, W. E. J. Phys. Chem. A 2000, 104, 1997-2006.
40. Church, S. P.; Grevels, F. W.; Hermann, H.; Kelly, J. M.; Klotzbucher, W. E.; Schaffner, K. J. Chem. Soc., Chem. Commun 1985, 594-596.
41. Grevels, F. W. In Photoprocesses in Transition Metal Complexes, Biosystems and Other Molecules; Kochanski, E., Ed.; Kluwer: Amsterdam, 1992.
42. Snee, P. T.; Payne, C. K.; Mebane, S. D.; Kotz, K. T.; Harris, C. B. J. Am. Chem. Soc. 2001, 123, 6909-6915.
43. Kuimova, M. K.; Alsindi, W. Z.; Dyer, J.; Grills, D. C.; Jina, O. S.; Matousek, P.; Parker, A. W.; Portius, P.; Sun, X. Z.; Towrie, M.; Wilson, C.; Yang, J. X.; George, M. W. Dalton Trans. 2003, 3996-.
44. Portius, P.; Yang, J. X.; Sun, X.-Z.; Grills, D. C.; Matousek, P.; Parker, A. W.; Towrie, M.; George, M. W. J. Am. Chem. Soc. 2004, 126, 10713-10720.
45. Sun, X.-Z.; Portius, P.; Grills, D. C.; Cowan, A. J.; George, M. W. Appl. Spectrosc. 2008, 62, 24-29.
46. Bachler, V.; Grevels, F. W.; Kerpen, K.; Olbrich, G.; Schaffner, K. Organometallics 2003, 22, 1696-1711.
47. Glascoe, E. A.; Sawyer, K. R.; Shanoski, J. E.; Harris, C. B. J. Phys. Chem. C 2007, 111, 8789-8795.
48. Daniel, C.; Benard, M.; Dedieu, A.; Wiest, R.; Veillard, A. J. Phys. Chem. 1984, 88, 4805-4811.
49. Barnes, L. A.; Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1991, 94, 2031-2039.
50. Gonzalez-Blanco, O.; Branchadell, V. J. Chem. Phys. 1999, 110, 778-783.
51. Heitz, M.-C.; Daniel, C. J. Am. Chem. Soc. 1997, 119, 8269-8275.
52. Carreon-Macedo, J. L.; Harvey, J. N. Phys. Chem. Chem. Phys. 2006, 8, 93-100.
53. Wang, W.; Weitz, E. J. Phys. Chem. A 1997, 101, 2358-2363.
54. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-55.
55. Schroeder, M. A.; Wrighton, M. S. J. Am. Chem. Soc. 1976, 98, 551-558.
56. Hayes, D. M.; Weitz, E. J. Phys. Chem. 1991, 95, 2723-2727.
57. Krusic, P. J.; Jones, D. J.; Roe, D. C. Organometallics 1986, 5, 456-460.
58. Sweany, R. L. J. Am. Chem. Soc. 1981, 103, 2410-2412.
59. Cooper, A. I.; Poliakoff, M. Chem. Phys. Lett. 1993, 212, 611-616.
60. Wang, W.; Narducci, A.; House, P.; Weitz, E. J. Am. Chem. Soc. 1996, 118, 8654-8657.
61. McNeill, E. A.; Scholer, F. R. J. Am. Chem. Soc. 1977, 99, 6243-6249.
62. Cotton, J. D.; Bruce, M. I.; Stone, F. G. A. J. Chem. Soc. A 1968, 2162-2165.
63. Farmery, K.; Kilner, M. J. Chem. Soc. A 1970, 634-639.
64. Poliakoff, M.; Howdle, S. M.; Kazarian, S. G. Angew. Chem., Int. Ed. 1995, 34, 1275-1295.
65. Towrie, M.; Grills, D. C.; Dyer, J.; Weinstein, J. A.; Matousek, P.; Barton, R.; Bailey, P. D.; Subramaniam, N.; Kwok, W. M.; Ma, C. S.; Phillips, D.; Parker, A. W.; George, M. W. Appl. Spectrosc. 2003, 57, 367-380.
66. Towrie, M.; Gabrielsson, A.; Matousek, P.; Parker, A. W.; Rodriguez, A. M. B.; Vlcek, A. Appl. Spectrosc. 2005, 59, 467-473.
67. Frisch, M. J. et. al. Gaussian 03; Gaussian, Inc: Wallingford, CT, 2004.
68. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
69. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577.
70. Wachters, A. J. J. Chem. Phys. 1970, 52, 1033-1036.
71. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preu, H. Mol. Phys. 1993, 80, 1431-1441.
72. Martin, J. M. L.; Sundermann, A. J. Chem. Phys. 2001, 114, 3408-3420.
73. Harvey, J. N.; Aschi, M.; Schwarz, H.; Koch, W. Theor. Chem. Acc. 1998, 99, 95-99.
74. Poliakoff, M. Chem. Soc. Rev. 1978, 527-540.
75. Laidler, K. J. Chemical Kinetics, 3rd ed.; Harper and Row: New York, 1987.
76. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99-112.
77. Fernandez-Ramos, A.; Miller, J. A.; Klippenstein, S. J.; Truhlar, D. G. Chem. Rev. 2006, 106, 4518-4584.
78. Klippenstein, S. J.; Georgievskii, Y.; Harding, L. B. Phys. Chem. Chem. Phys. 2006, 8, 1133-1147.
79. (a) Lee, T.; Welch, E.; Rose-Petruck, C. G. J. Phys. Chem. A 2004, 108, 11768-11778.
80. (b) Lessing, J.; Li, X.; Lee, T.; Rose-Petruck, C. G. J. Phys. Chem. A 2008, 112, 2282-2292.
81. Hall, C.; Jones, W. D.; Mawby, R. J.; Osman, R.; Perutz, R. N.; Whittlesey, M. K. J. Am. Chem. Soc. 1992, 114, 7425-7435.
82. Hunter, T. F.; Kristjansson, K. S. J. J. Chem. Soc., Faraday Trans. 2 1982, 78, 2067-2076.
83. Kismartoni, L. C.; Weitz, E.; Cedeno, D. L. Organometallics 2005, 24, 4714-4720.