Gas-phase methane activation by the Ac+-Pu+ ions: theoretical insights into the role of 5f electrons/orbitals in early actinide chemistry

Organometallics

Volumn 28, Issue 11, 2009, Pages 3203-3211

  DeAlmeida, K J ^a   Duarte, H A ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

5F ELECTRONS; ACTINIDE IONS; ACTIVATION BARRIERS; CH-BOND ACTIVATION; CLOSED SHELLS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON CONFIGURATION; GASPHASE; INSERTION PROCESS; METHANE ACTIVATION; ORBITALS; OXIDATIVE INSERTION; REPULSIVE ELECTROSTATIC INTERACTIONS; TRANSITION STRUCTURES; VALENCE SHELLS;

BOND STRENGTH (CHEMICAL); DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; ELECTRONS; METHANE; PLUTONIUM; RADON;

IONS;

EID: 66449112802     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om801136n     Document Type: Article

References (70)

1. Launay, H.; Loridant, S.; Nguyen, D. L.; Volodin, A. M.; Dubois, J. L.; Millet, J. M. M. Catal. Today 2007, 128, 176-182.
2. Mas-Balleste, R.; Que, L. Science 2006, 312, 1885-1886.
3. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879-2932.
4. Fokin, A. A.; Schreiner, P. R. Chem. Rev. 2002, 102, 1551-1593.
5. Periana, R. A.; Mironov, O.; Taube, D.; Bhalla, G.; Jones, C. J. Science 2003, 301, 814-818.
6. Armentrout, P. B.; Beauchamp, J. L. Acc. Chem. Res. 1989, 22, 315-231.
7. Armentrout, P. B.; Sievers, M. R. J. Phys. Chem. A 2003, 107, 4396-4406.
8. Buckner, S. W.; McMahon, T. J.; Byrd, G. D.; Freiser, B. S. Inorg. Chem. 1989, 28, 3511-3518.
9. Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991, 113, 2769-2770.
10. Cornehl, H. H.; Heinemann, C.; Schröder, D.; Schwarz, H. Organometallics 1995, 14, 992-999.
11. Marçalo, J.; Leal, J. P.; Matos, A. P. Int. J. Mass Spectrom. Ion Processes 1996, 158, 265-274.
12. Gibson, J. K. Organometallics 1997, 16, 4214-4222.
13. Cornehl, H. H.; Wesendrup, R.; Diefenbach, M.; Schwarz, H. Chem. Eur. J. 1997, 3, 1083-1090.
14. Gibson, J. K. Radiochim. Acta 1999, 84, 135-146.
15. Gibson, J. K. J. Mass Spectrosc. 2002, 214, 1-21.
16. Gibson, J. K.; Marçalo, J. Coord. Chem. Rev. 2006, 250, 776-783.
17. Gibson, J. K.; Marçalo, J.; Haire, R. G.; Santos, M.; de Matos, A. P.; Mrozik, M. K.; Pitzer, R. M.; Bursten, B. E. Organometallics 2007, 26, 3947-3956.
18. Musaev, D. G.; Morokuma, K. J. Phys. Chem. 1996, 100, 11600-11609.
19. Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2001, 123, 2588-2596.
20. van Koppen, P. A. M.; Perry, J. K.; Kemper, P. R.; Bushnell, J. E.; Bowers, M. T. Int. J. Mass Spectrom. 1999, 185, 989-1001.
21. Sicilia, E; Russo, N. J. Am. Chem. Soc. 2002, 124, 1471-1480.
22. Rodriguez-Arias, E. N.; Rincon, L.; Ruette, F. Organometallics 1992, 11, 3677-3683.
23. Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1994, 101, 10697-10707.
24. Hendrickx, M.; Gong, K.; Vanquickenborne, L. J. Chem. Phys. 1997, 107, 6299-6305.
25. Musaev, D. G.; Morokuma, K.; Koga, N.; Ngyen, K.; Gordon, M. S.; Cundari, T. R. J. Phys. Chem. 1993, 97, 11435-11444.
26. Zhang, Q.; Kemper, P. R.; Shin, S. K.; Bowers, M. T. Int. J. Mass Spectrom. 2001, 204, 281-294.
27. Abashkin, Y. G.; Burt, S. K.; Russo, N. J. Phys. Chem. A 1997, 101, 8085-8093.
28. Musaev, D. G.; Koga, N.; Morokuma, K. J. Phys. Chem. 1993, 97, 4064-4075.
29. Westerberg, J.; Blomberg, M. R. A. J. Phys. Chem. A 1998, 102, 7303-7307.
30. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1994, 98, 2062-2071.
31. Sändig, N.; Koch, W. Organometallics 1997, 16, 5244-5251.
32. Zhang, G.; Li, S.; Jiang, Y. Organometallics 2003, 22, 3820-3830.
33. Perry, J. K.; Ohanessian, G.; Goddard, W. A. Organometallics 1994, 13, 1870-1877.
34. Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 239, 75-83.
35. Pavlov, M.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Wesendrup, R.; Heinemann, C.; Schwarz, H. J. Phys. Chem. A 1997, 101, 1567-1579.
36. Achatz, U.; Beyer, M.; Joos, S.; Fox, B. S.; Niedner-Schatteburg, G.; Bondybey, V. E. J. Phys. Chem. A 1999, 103, 8200-8206.
37. Zhang, X. G.; Liyanage, R.; Armentrout, P. B. J. Am. Chem. Soc. 2001, 123, 5563-5575.
38. Hada, M.; Nakatsuji, H.; Nakai, H.; Gyobu, S.; Miki, S. J. Mol. Struct. (THEOCHEM) 1993, 281, 207-212.
39. Michelini, M. C.; Russo, N.; Sicilia, E. Angew. Chem., Int. Ed. 2006, 45, 1095-1099.
40. Michelini, M. C.; Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2007, 129, 4229-4239.
41. Mazzone, G.; Michelini, M. C.; Russon, N.; Sicilia, E. Inorg. Chem. 2008, 47, 2083-2088.
42. Lyon, J. T.; Andews, L; Malmqvist, P.; Roos, B. O.; Yang, T.; Bursten, B. E. Inorg. Chem. 2007, 46, 4917-4925.
43. Cao, X. Y.; Dolg, M. Coord. Chem. Rev. 2006, 250, 900-910.
44. Batista, E. R.; Martin, R. L.; Haya, P. J.; Peralta, J. E.; Scuseria, G. E. J. Chem. Phys. 2004, 121, 2144-2150.
45. Roos, B. O.; Malmqvist, P.-Å.; Gagliardi, L. J. Am. Chem. Soc. 2006, 105, 17000-17006.
46. Shröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139-145.
47. Armentrout, P. B.; Beauchamp, J. L. Acc. Chem. Res. 1989, 22, 315-321.
48. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
49. Perdew, J. P. Phys. Rev. B 1986, 34, 7406-7406.
50. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
51. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
52. Lee, C; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37b, 785-789.
53. http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.html.
54. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535-7542.
55. Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. J. Phys. Chem. 1993, 97, 5852-5859.
56. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
57. Clark, T.; Chandrasekhar, J.; Scheleyer, P. v. R. J. Chem. Phys. 1983, 74, 294-301.
58. Blaudeau, J. P.; McGrath, M. P.; Curtiss, L. A.; Radom, L. J. Chem. Phys. 1997, 107, 5016-5021.
59. Yang, P.; Warnke, I.; Martin, R. L.; Hay, P. J. Organometallics 2008, 27, 1384-1392.
60. Gagliardi, L.; Roos, B. O; Malmqvist, P.-Å.; Dyke, J. M. J. Phys. Chem. A 2001, 105, 10602-10606.
61. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736-1740.
62. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
63. Blaise, J., Wyart, J.-F. International Tables of Selected Constants, Energy Levels and Atomic Spectra of Actinides; Paris, 1992; Vol. 20, Tables of Constants and Numerical Data, taken from http://www.lac.u-psud.fr/Database/ Contents.html.
64. Judd, B. R. Phys. Rev. 1961, 125, 613-625.
65. Ricca, A.; Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 123-131.
66. Chiodo, S.; Kondakova, O.; Michelini, M. C.; Russo, N.; Sicilia, E. J. Phys. Chem. A 2004, 108, 1069-1081.
67. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236-6242.
68. de Almeida, K. J.; Cesar, A. Organometallics 2006, 25, 3407-3416.
69. Wittborn, A. M. C.; Costas, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Phys. Chem. 1997, 107, 4318-4328.
70. Pyykko, P.; Desclaux, J. P. Chem. Phys. 1978, 34, 261-280.