Activation of ethane C - H and C - C bonds by gas phase Th+ and U+: A theoretical study

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 14699-14705

  Di Santo, E ^a   Michelini, M C ^a   Russo, N ^a  

^a UNIVERSITY OF CALABRIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

C-C BOND ACTIVATION; C-C BONDS; GASPHASE; SPIN STATE; THEORETICAL STUDY; THERMAL CONDITION; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY; ETHANE; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SPIN DYNAMICS;

CHEMICAL BONDS;

EID: 73949139950     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9048154     Document Type: Article

References (91)

1. (a) Gibson, J. K. Int. J. Mass Spectrom. 2002, 214, 1.
2. (b) Gibson, J. K.; Marçalo, J. Coord. Chem. Rev. 2006, 250, 776.
3. (a) Heinemann, C.; Cornehl, H. H.; Schwarz, H. J. Organomet. Chem. 1995, 501, 201.
4. (b) Cornehl, H. H.; Heinemann, C.; Marçalo, J.; Pires de Matos, A.; Schwarz, H. Angew. Chem., Int. Ed. Engl 1996, 35, 891.
5. (c) Cornehl, H. H.; Wesendrup, R.; Diefenbach, M.; Schwarz, H. Chem. - Eur. J. 1997, 3, 1083.
6. (d) Santos, M.; Marçalo, J.; Pires de Matos, A.; Gibson, J. K.; Haire, R. G. J. Phys. Chem. A 2002, 106, 7190.
7. (e) Santos, M.; Marçalo, J.; Leal, J. P.; Pires de Matos, A.; Gibson, J. K.; Haire, R. G. Int. J. Mass Spectrom. 2003, 228, 457.
8. (f) Gibson, J. K.; Haire, R. G.; Santos, M.; Marçalo, J.; Pires de Matos, A. J. Phys. Chem. A 2005, 109, 2768.
9. (a) Marçalo, J.; Leal, J. P.; Pires de Matos, A. Int. J. Mass Spectrom. Ion Processes 1996, 157/158, 265.
10. (b) Gibson, J. K.; Haire, R. G.; Marçalo, J.; Santos, M.; Pires de Matos, A.; Mrozik, M. K.; Pitzer, R. M.; Bursten, B. E. Organometallics 2007, 26, 3947.
11. (a) Michelini, M. C.; Russo, N.; Sicilia, E. Angew. Chem., Int. Ed. 2006, 45, 1095.
12. (b) Michelini, M. C.; Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2007, 129, 4229.
13. (c) Mazzone, G.; Michelini, M. C.; Russo, N.; Sicilia, E. Inorg. Chem. 2008, 47, 2083.
14. (d) Alikhani, M. E.; Michelini, M. C.; Russo, N.; Silvi, B. J. Phys. Chem. A 2008, 112, 12966.
15. (e) Di Santo, E.; Michelini, M. C.; Russo, N. Organometallics 2009, 28, 3716.
16. (a) Arakawa, H.; Aresta, M.; Armor, J. N.; Barteau, M. A.; Beckman, E. J.; Bell, A. T.; Bercaw, J. E.; Creutz, C.; Dinjus, E.; Dixon, D. A.; Domen, K.; DuBois, D. L.; Eckert, J.; Fujita, E.; Gibson, D. H.; Goddard, W. A.; Goodman, D. W.; Keller, J.; Kubas, G. J.; Kung, H. H.; Lyons, J. E.; Manzer, L. E.; Marks, T. J.; Morokuma, K.; Nicholas, K. M.; Periana, R.; Que, L.; Rostrup-Nielson, J.; Sachtler, W. M. H.; Schmidt, L. D.; Sen, A.; Somorjai, G. A.; Stair, P. C.; Stults, B. R.; Tumas, W. Chem Rev. 2001, 101, 953.
17. (b) Crabtree, R. H. J. Chem. Soc., Dalton Trans. 2001, 2437.
18. (c) Labinger, J. A.; Bercaw, J. E. Nature 2002, 417, 507.
19. (d) Bergman, R. G. Nature 2007, 446, 391.
20. (e) Schwarz, H. Int. J. Mass Spectrom. 2004, 237, 75.
21. (f) Schröder, D.; Schwarz, H. Proc. Natl Acad. Sci. U.S.A. 2008, 105, 18114.
22. See for instance: (a) Tolbert, M. A.; Beauchamp, J. L. B. J. Am. Chem. Soc. 1984, 106, 8117.
23. (b) Armentrout, P. B.; Beauchamp, J. L. Acc. Chem. Res. 1989, 22, 315.
24. (c) Armentrout, P. B. Sience 1991, 251, 175.
25. (d) Weisshaar, J. C. Acc. Chem. Res. 1993, 26, 213.
26. (e) Liu, F.; Zhang, X.-G.; Armentrout, P. B. Phys. Chem. Chem. Phys. 2005, 7, 1054.
27. See for instance: (a) Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2001, 123, 2588.
28. (b) Sicilia, E.; Russo, N. J. Am. Chem. Soc. 2002, 124, 1471.
29. (c) Michelini, M. C.; Russo, N.; Sicilia, E. J. Phys. Chem. A 2002, 106, 8937.
30. (d) Michelini, M. C.; Sicilia, E.; Russo, N.; Alikhani, M. E.; Silvi, B. J. Phys. Chem. A 2003, 107, 4862.
31. (e) Chiodo, S.; Kondakova, O.; Michelini, M. C.; Russo, N.; Sicilia, E. J. Phys. Chem. A 2004, 108, 1069.
32. (a) Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1989, 111, 75.
33. (b) Irikura, K. K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991, 113, 2769.
34. (c) Irikura, K. K.; Beauchamp, J. L. J. Phys. Chem. 1991, 95, 8344.
35. (d) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733.
36. (a) Buckner, S. W.; MacMahon, T. J.; Byrd, G. D. B. S. Inorg. Chem. 1989, 28, 3511.
37. (b) Ranasinghe, Y. A.; MacMahon, T. J.; Freiser, B. S. J. Phys. Chem. 1991, 95, 7721.
38. (c) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1994, 98, 2062.
39. (d) Perry, J. K.; Ohanessian, G.; Goddard, W. A., III. Organometallics 1994, 13, 1870.
40. (e) Wesendrup, R.; Schröeder, D.; Schwarz, H. Angew. Chem., Int. Ed. 1994, 33, 1174.
41. (f) Irikura, K. K.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 8733.
42. (g) Heinemann, C.; Hertwig, R. H.; Wesendrup, R.; Koch, W.; Schwarz, H. J. Am. Chem. Soc. 1995, 117, 495.
43. (h) Pavlov, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Phys. Chem. A 1997, 101, 1567.
44. (i) Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. Chem. Phys. 1996, 104, 4642.
45. (j) Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 239, 75.
46. (k) Achatz, U.; Beyer, M.; Joos, S.; Fox, B. S.; NiederSchatteburg, G.; Bondybey, V. E. J. Phys. Chem. A 1999, 103, 8200.
47. (l) Heinemann, C.; Koch, W.; Schwarz, H. Chem. Phys. Lett 1995, 245, 509.
48. (m) Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931.
49. (a) Zhang, X.-G.; Liyanage, R.; Armentrout, P. B. J. Am. Chem. Soc. 2001, 123, 5563.
50. (b) Armentrout, M. M.; Li, F.-X.; Armentrout, P. B. J. Phys. Chem. A 2004, 108, 9660.
51. (c) Parke, L. G.; Hinton, C. S.; Armentrout, P. B. Int. J. Mass Spectrom. 2006, 254, 168.
52. (d) Li, F.-X.; Armentrout, P. B. J. Chem. Phys. 2006, 125, 133114.
53. (e) Armentrout, P. B.; Shin, S.; Liyanage, R. J. Phys. Chem. A 2006, 110, 1242.
54. (f) Li, F.-X.; Zhang, X.-G.; Armentrout, P. B. Int. J. Mass Spectrom. 2006, 255-256, 279.
55. (g) Parke, L. G.; Hinton, C. S.; Armentrout, P. B. J. Phys. Chem. C 2007, 111, 17773.
56. De Almeida, K. J.; Duarte, H. A. Organometallics 2009, 28, 3203.
57. (a) Sanders, L.; Hanton, S. D.; Weisshaar, J. C. J. Phys. Chem. 1987, 91, 5145.
58. (b) Sanders, L.; Hanton, S. D.; Weisshaar, J. C. J. Chem. Phys. 1990, 92, 3498.
59. (c) Holthausen, M. C.; Fiedler, A.; Koch, W.; Schwarz, H. Angew. Chem., Int. Ed. Engl 1995, 34, 2282.
60. (d) Holthausen, M. C.; Koch, W. J. Am. Chem. Soc. 1996, 118, 9932.
61. (e) Holthausen, M. C.; Fiedler, A.; Koch, W.; Schwarz, H. J. Phys. Chem. 1996, 100, 6236.
62. (f) Sievers, M. R.; Chen, Y.-M.; Haynes, C. L.; Armentrout, P. B. Int. J. Mass Spectrom. 2000, 195/196, 149.
63. (g) Zhang, D.; Liu, C.; Bi, S.; Yuan, S. Chem. - Eur. J. 2003, 9, 484.
64. (h) Zhang, D.; Liu, C.; Wensheng, B. J. Mol. Struct: THEOCHEM 2003, 635, 239.
65. (a) Chen, Y.-M.; Armentrout, P. B. J. Phys. Chem 1995, 99, 11424.
66. (b) Chen, Y.-M.; Armentrout, P. B. J. Am. Chem. Soc. 1995, 117, 9291.
67. (c) Armentrout, P. B.; Chen, Y.-M. J. Am. Soc. Mass Spectrom. 1999, 10, 821.
68. (d) Armentrout, P. B. Organometallics 2007, 26, 5486.
69. (e) Michelini, M. C.; Rivaita, I.; Sicilia, E. Theor. Chem. Acc. 2008, 120, 395.
70. (a) Armentrout, P. B. Annu. Rev. Phys. Chem. 1990, 41, 313.
71. (b) Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121.
72. See for instance: (a) Schröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139.
73. (b) Poli, R.; Harvey, J. N. Chem. Soc. Rev. 2003, 32, 1.
74. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
75. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
76. (a) http://www.theochem.unistuttgart.de/pseudopotentiale/.
77. (b) Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem Phys. 1994, 100, 7535.
78. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
79. (b) Blaudeau, J.-P.; McGrath, M. P.; Curtiss, L. A.; Radom, L. J. Chem. Phys. 1997, 107, 5016.
80. (c) Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J. Chem. Phys. 1983, 74, 294.
81. Frisch, M. J.; et al. Gaussian 03. See Supporting Information for full citation.
82. (a) te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
83. (b) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
84. (c) ADF2004.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
85. (a) Burke, K.; Perdew, J. P.; Wang Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York, 1998.
86. (b) Perdew, J. P. In Electronic Structure of Solid '91, Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
87. (c) Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
88. (d) Perdew, J. P.; Chevary, J. A.; Vosko, S. A.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
89. (e) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1993, 48, 4978.
90. Blaise, J.; Wyart, J.-F. Tables of Constants and Numerical Data. International Tables of Selected Constants, Energy Levels and Atomic Spectra of Actinides; 1992; Vol.20, taken from http://www.lac.u-psud.fr/Database/Contents .html.
91. Vallet, V.; Schimmelpfennig, B.; Maron, L.; Teichteil, C.; Leininger, T.; Gropen, O.; Grenthe, I.; Wahlgren, U. Chem. Phys. 1999, 244, 185.