Intrinsic reaction coordinate analysis of the activation of CH4 by molybdenum atoms: A density functional theory study of the crossing seams of the potential energy surfaces

Organometallics

Volumn 27, Issue 2, 2008, Pages 181-188

  Guo, Zhen ^a   Ke, Zhuofeng ^b   Phillips, David Lee ^a   Zhao, Cunyuan ^b  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

^b SUN YAT SEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; METHANE; MOLYBDENUM COMPOUNDS; ORGANOMETALLICS; OXIDATION; POTENTIAL ENERGY SURFACES;

CARBON-METAL DOUBLE; H-TRANSFER PROCESS; INTRINSIC REACTION COORDINATE (IRC); SPIN INVERSION;

REACTION KINETICS;

EID: 39049105259     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om7007452     Document Type: Article

References (64)

1. (a) Janowicz, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1982, 104, 352.
2. (b) Arndtsen, B. A.; Bergman, R. G.; Monley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154.
3. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879.
4. Labinger, J. A.; Bercaw, J. E. Nature 2002, 417, 507.
5. Davies, H. M. L.; Beckwith, R. E. J. Chem. Rev. 2003, 103, 2861.
6. (a) Armentrout, P. B.; Baer, T. J. Phys. Chem. 1996, 100, 12866.
7. (b) Freiser, B. S., Ed. Organometallic Ion Chemistry; Kluwer Academic Publishers: Dordrecht, 1996.
8. (c) Capron, L.; Mestdagh, H.; Rolando, C. Coord. Chem. Rev. 1998, 178-180, 269.
9. (d) Armentrout, P. B. In Topics in Organometallic Chemistry; Brown, J. M., Hofmann, P., Eds.; Springer-Verlag: Berlin, 1999; Vol. 4, pp 1-45.
10. (e) Schwarz, H. Pure Appl. Chem. 2000, 72, 2319.
11. (f) Fisher, K. J. Prog. Inorg. Chem. 2001, 50, 343.
12. (g) Armentrout, P. B. Annu. Rev. Phys. Chem. 2001, 52, 423.
13. (a) Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc 1991, 113, 2769.
14. Schwarz, H. Angew. Chem., Int. Ed. Engl. 1991, 30, 820.
15. (a) Hendrickx, M.; Ceulemans, M.; Gong, K.; Vanquickenborne, L. J. Phys. Chem. A 1997, 101, 2465.
16. (b) Yoshizawa, K.; Suzuki, A.; Yamabe, T J. Am. Chem. Soc. 1999, 121, 5266.
17. (c) Yoshizawa, K. J. Organomet. Chem. 2001, 635, 100.
18. Bloomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1994, 98, 2062.
19. (a) Irikura, K. K.; Goddard, W. A. J. Am. Chem. Soc. 1994, 116, 8733.
20. (b) Heinemann, C.; Hertwig, R. H.; Wesendrup, R.; Koch, W.; Schwarz, H. J. Am. Chem. Soc. 1995, 117, 495.
21. (a) Crabtree, R. H. Chem. Rev. 1985, 85, 245-269.
22. (b) Crabtree, R. H. Chem. Rev. 1995, 95, 9870.
23. Legzdins, P.; Tran, E. J. Am. Chem. Soc. 1997, 119, 5071.
24. Buchmeiser, M. R. Chem. Rev. 2000, 100, 1565.
25. Crabtree, R. H. Chem. Rev. 1985, 85, 245.
26. Crabtree, R. H.; Hamilton, D. G. Adv. Organomet. Chem., 1988, 28, 299.
27. Zhang, K.; Gonzalez, A. A.; Mukerjee, S. L.; Chou, S. J.; Hoff, C. D.; Kubat-Martin, K. A.; Barnhart, D.; Kubas, G. J. J. Am. Chem. Soc. 1991, 113, 9170.
28. Ujaque, G.; Cooper, A. C.; Maseras, F.; Eisenstein, O.; Caulton, K. G. J. Am. Chem. Soc. 1998, 120, 361.
29. Wada, K.; Craig, B.; Pamplin, C. B.; Legzdins, P.; Patrick, B. O.; Tsyba, I.; Bau, R. J. Am. Chem. Soc. 2003, 125, 7035.
30. Gutlich, P.; Garcia, Y.; Woike, T. Coord. Chem. Rev. 2001, 219, 839.
31. Gutlich, P.; Garcia, Y.; Goodwin, H. A. Chem. Soc. Rev. 2000, 29, 419.
32. Harvey, J. N.; Poli, R.; Smith, K. M. Coord. Chem. Rev. 2003, 238, 347.
33. (a) Buckner, S. W.; McMahon, T. J.; Byrd, G. D.; Freiser, B. S. Inorg. Chem. 1989, 28, 3511.
34. (b) Ranasinghe, Y. A.; MacMahon, T. J.; Freiser, B. S. J. Phys. Chem. 1991, 95, 7721.
35. Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1989, 111, 75.
36. 3F).
37. 3F).
38. 3F).
39. 3X).
40. 4).
41. 4).
42. 4).
43. 4).
44. 4).
45. 3F).
46. 3F).
47. Cho, H.-G.; Andrews, L. Organometallics 2006, 25, 477.
48. Blomberg, M. R. A.; Siegbahn, P. E. M. Organometallics 1994, 13, 354.
49. Auffer, H. U.; Hinrichs, R. Z.; Schroden, J. J. J. Phys. Chem. A 2000, 104, 1107.
50. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Am. Chem. Soc. 1992, 114, 6095.
51. Theodoor de Jong, G. J. Chem. Phys. 2004, 121, 9982.
52. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
53. (b) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
54. (c) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
55. (d) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
56. (a) McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
57. (b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
58. (a) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 2154.
59. (b) Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
60. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr., Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7 and Gaussian 03, revision B.05; Gaussian Inc.: Pittsburgh, PA, 1998, 2003.
61. Singleton, D. A.; Szymanski, M. J.; Hall, M. B. J. Am. Chem. Soc. 2001, 123, 9822.
62. (a) Yoshizawa, K.; Shiota, Y.; Yamabe, T. J. Chem. Phys. 1999, 111, 538.
63. (b) Yoshizawa, K.; Kagawa, Y. J. Phys. Chem. A 2000, 104, 9347.
64. Zhang, G.-B.; Li, S.-H. Organometallics 2003, 22, 3820.