Molecular understanding of the formation of surface zirconium hydrides upon thermal treatment under hydrogen of [(≡SiO)Zr(CH2tBu) 3] by using advanced solid-state NMR techniques

Journal of the American Chemical Society

Volumn 126, Issue 39, 2004, Pages 12541-12550

  Rataboul, Franck ^a   Baudouin, Anne ^a   Thieuleux, Chloé ^a   Veyre, Laurent ^a   Copéret, Christophe ^a   Thivolle Cazat, Jean ^a   Basset, Jean Marie ^a   Lesage, Anne ^b   Emsley, Lyndon ^b  

^a UMR 5265   (France)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHEMICAL BONDS; COMPLEXATION; HYDROGEN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SILICON COMPOUNDS; SURFACE PHENOMENA; ZIRCONIUM COMPOUNDS;

HYDROGENOLYSIS; SILOXANE; SOLID-STATE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ZIRCONIUM HYDRIDE;

MOLECULAR DYNAMICS;

BUTANE; CARBON; CARBON DIOXIDE; FORMIC ACID DERIVATIVE; FUNCTIONAL GROUP; HYDROGEN; HYDROXIDE; LIGAND; METHANE; NITROUS OXIDE; OXIDE; SILICONE; SILOXANE; UNCLASSIFIED DRUG; ZIRCONIUM DERIVATIVE; ZIRCONIUM HYDRIDE;

ARTICLE; CHEMICAL REACTION; COVALENT BOND; HEAT TREATMENT; HYDROGENOLYSIS; LIGAND BINDING; NUCLEAR MAGNETIC RESONANCE; SOLID STATE; SURFACE PROPERTY; SYNTHESIS;

EID: 4644306523     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038486h     Document Type: Article

References (80)

1. Copéret, C.; Chabanas, M.; Petroff Saint-Arroman, R.; Basset, J.-M. Angew. Chem., Int. Ed. 2003, 42, 156.
2. Petroff Saint-Arroman, R.; Chabanas, M.; Baudouin, A.; Copéret, C.; Basset, J.-M.; Lesage, A.; Emsley, L. J. Am. Chem. Soc. 2001, 123, 3820.
3. Chabanas, M.; Quadrelli, E. A.; Fenet, B.; Copéret, C.; Thivolle-Cazat, J.; Basset, J.-M.; Lesage, A.; Emsley, L. Angew. Chem., Int. Ed. 2001, 40, 4493.
4. Lesage, A.; Emsley, L.; Chabanas, M.; Copéret, C.; Basset, J.-M. Angew. Chem., Int. Ed. 2002, 41, 4535.
5. Chabanas, M.; Baudouin, A.; Copéret, C.; Basset, J.-M.; Lukens, W.; Lesage, A.; Hediger, S.; Emsley, L. J. Am. Chem. Soc. 2003, 125, 492.
6. Amor Nait Ajjou, J.; Scott, S. L. Organometallics 1997, 16, 86.
7. Amor Nait Ajjou, J.; Rice, G. L.; Scott, S. L. J. Am. Chem. Soc. 1998, 120, 13436.
8. Lefort, L.; Chabanas, M.; Maury, O.; Meunier, D.; Copéret, C.; Thivolle-Cazat, J.; Basset, J.-M. J. Organomet. Chem. 2000, 593-594, 96.
9. Zakharov, V. A.; Dudchenko, V. K.; Paukstis, E.; Karakchiev, L. G.; Ermakov, Y. I. J. Mol. Catal. 1977, 2, 421.
10. Schwartz, J.; Ward, M. D. J. Mol. Catal. 1980, 8, 465.
11. Yermakov, Y. I.; Ryndin, Y. A.; Alekseev, O. S.; Kochubei, D. I.; Shmachkov, V. A.; Gergert, N. I. J. Mol. Catal. 1989, 49, 121.
12. Zakharov, V. A.; Ryndin, Y. A. J. Mol. Catal. 1989, 56, 183.
13. Quignard, F.; Choplin, A.; Basset, J. M. J. Chem. Soc., Chem. Commun. 1991, 1589.
14. King, S. A.; Schwartz, J. Inorg. Chem. 1991, 30, 3771.
15. Quignard, F.; Lecuyer, C.; Choplin, A.; Olivier, D.; Basset, J. M. J. Mol. Catal. 1992, 74, 353.
16. Quignard, F.; Lecuyer, C.; Bougault, C.; Lefebvre, F.; Choplin, A.; Olivier, D.; Basset, J. M. Inorg. Chem. 1992, 31, 928.
17. Corker, J.; Lefebvre, F.; Lecuyer, C.; Dufaud, V.; Quignard, F.; Choplin, A.; Evans, J.; Basset, J.-M. Science 1996, 271, 966.
18. Lecuyer, C.; Quignard, F.; Choplin, A.; Olivier, D.; Basset, J. M. Angew. Chem. 1991, 103, 1692.
19. Niccolai, G. P.; Basset, J.-M. Appl. Catal. A 1996, 146, 145.
20. Casty, G. L.; Matturro, M. G.; Myers, G. R.; Reynolds, R. P.; Hall, R. B. Organometallics 2001, 20, 2246.
21. Dufaud, V.; Basset, J.-M. Angew. Chem., Int. Ed. 1998, 37, 806.
22. Mortensen, J. J.; Parrinello, M. J. Phys. Chem. B 2000, 104, 2901.
23. Ustynyuk, L. Y.; Ustynyuk, Y. A.; Laikov, D. N.; Lunin, V. V. Russ. Chem. Bull. 2001, 50, 2050.
24. Besedin, D. V.; Ustynyuk, L. Y.; Ustynyuk, Y. A.; Lunin, V. V. Mendeleev Commun. 2002, 173.
25. Copéret, C.; Grouiller, A.; Basset, J. M.; Chermette, H. ChemPhysChem 2003, 4, 609.
26. Cummins, C. C.; Schaller, C. P.; Van Duyne, G. D.; Wolczanski, P. T.; Chan, A. W. E.; Hoffmann, R. J. Am. Chem. Soc. 1991, 113, 2985.
27. Cummins, C. C.; Van Duyne, G. D.; Schaller, C. P.; Wolczanski, P. T. Organometallics 1991, 10, 164.
28. Bennett, J. L.; Wolczanski, P. T. J. Am. Chem. Soc. 1994, 116, 2179.
29. Schaller, C. P.; Bonanno, J. B.; Wolczanski, P. T. J. Am. Chem. Soc. 1994, 116, 4133.
30. Wolczanski, P. T. Polyhedron 1995, 14, 3335.
31. Schaller, C. P.; Cummins, C. C.; Wolczanski, P. T. J. Am. Chem. Soc. 1996, 118, 591.
32. Bennett, J. L.; Wolczanski, P. T. J. Am. Chem. Soc. 1997, 119, 10696.
33. Campbell-Ferguson, H. J.; Ebsworth, E. A. V.; MacDiarmid, A. G.; Yoshioka, T. J. Phys. Chem. 1967, 71, 723.
34. 2O, which is consistent with their assignment to (Si-R) species.
35. Turculet, L.; Tilley, T. D. Organometallics 2004, 23, 1542.
36. Geen, H.; Titman, J. J.; Gottwald, J.; Spiess, H. W. Chem. Phys. Lett. 1994, 227, 79.
37. Geen, H.; Titman, J. J.; Gottwald, J.; Spiess, H. W. J. Magn. Reson., Ser. A 1995, 114, 264.
38. Friedrich, U.; Schnell, I.; Demco, D. E.; Spiess, H. W. Chem. Phys. Lett. 1998, 285, 49.
39. Schnell, I.; Brown, S. P.; Low, H. Y.; Ishida, H.; Spiess, H. J. Am. Chem. Soc. 1998, 120, 11784.
40. Brown, S. P.; Spiess, H. W. Chem. Rev. 2001, 101, 4125.
41. Brown, S. P.; Zhu, X. X.; Saalwaechter, K.; Spiess, H. W. J. Am. Chem. Soc. 2001, 123, 4275.
42. Brown, S. P.; Schnell, I.; Brand, J. D.; Muellen, K.; Spiess, H. W. J. Am. Chem. Soc. 1999, 121, 6712.
43. Brown, S. P.; Schaller, T.; Seelbach, U. P.; Koziol, F.; Ochsenfeld, C.; Klarner, F.-G.; Spiess, H. W. Angew. Chem., Int. Ed. 2001, 40, 717.
44. Shantz, D. F.; Schmedt auf der Guenne, J.; Koller, H.; Lobo, R. F. J. Am. Chem. Soc. 2000, 122, 6659.
45. Sommer, W.; Gottwald, J.; Demco, D. E.; Spiess, H. W. J. Magn. Reson., Ser. A 1995, 113, 131.
46. Graf, R.; Demco, D. E.; Gottwald, J.; Hafner, S.; Spiess, H. W. J. Chem. Phys. 1997, 106, 885.
47. Seyferth, D.; Prud'homme, C.; Wiseman, G. H. Inorg. Chem. 1983, 22, 2163.
48. Marsmann, H. In NMR, Basic Principles and Progress; Kintzinger, J. P., Marsmann, H., Eds.; Springer-Verlag: New York, 1981; Vol. 17, p 65.
49. 29Si solid-state NMR spectra has been of some difficulty for such type of material because the concentration is really low (10-50 mmol/g of sample), thus leading to a poor signal-to-noise ratio despite long experimental time (2 days and 6 days for the 1D and the 2D experiments, respectively).
50. Cutler, A.; Raja, M.; Todaro, A. Inorg. Chem. 1987, 26, 2877.
51. Mikhailova, O. A.; Minacheva, M. K.; Klemenkova, Z. S.; Shur, V. B. Izv. Akad. Nauk, Ser. Khim. 1996, 2366.
52. Schloerer, N. E.; Berger, S. Organometallics 2001, 20, 1703.
53. Schloerer, N. E.; Cabrita, E. J.; Berger, S. Angew. Chem., Int. Ed. 2002, 41, 107.
54. Yin, X.; Moss, J. R. Coord. Chem. Rev. 1999, 181, 27.
55. Gibson, D. H. Coord. Chem. Rev. 1999, 185-186, 335.
56. Davydov, A. A. Infrared Spectroscopy of Adsorbed Species on the Surface of Transition Metal Oxides; Wiley: Chichester, 1990.
57. Ballinger, T. H.; Yates, J. T., Jr. Langmuir 1991, 7, 3041.
58. Bolis, V.; Morterra, C.; Fubini, B.; Ugliengo, P.; Garrone, E. Langmuir 1993, 9, 1521.
59. 2Zr=O]" (not identified) and formaldehyde as observed for similar molecular complexes (see refs 52 and 53). Formaldehyde can then react with an adjacent hydride to generate the methoxy zirconium surface complex.
60. Vaughan, G. A.; Rupert, P. B.; Hillhouse, G. L. J. Am. Chem. Soc. 1987, 109, 5538.
61. Dang, Z.; Anderson, B. G.; Amenomiya, Y.; Morrow, B. A. J. Phys. Chem. 1995, 99, 14437.
62. Kytoekivi, A.; Lakomaa, E.-L.; Root, A.; Oesterholm, H.; Jacobs, J.-P.; Brongersma, H. H. Langmuir 1997, 13, 2717.
63. Smith, M. R., III; Matsunaga, P. T.; Andersen, R. A. J. Am. Chem. Soc. 1993, 115, 7049.
64. Howard, W. A.; Waters, M.; Parkin, G. J. Am. Chem. Soc. 1993, 115, 4917.
65. Howard, W. A.; Parkin, G. J. Am. Chem. Soc. 1994, 116, 606.
66. Hillhouse, G. L.; Bercaw, J. E. J. Am. Chem. Soc. 1984, 106, 5472.
67. After a treatment at 500 °C for 12 h under vacuum, there is only 30% of (Zr-OH) left, and the major components are (Si-OH) on the surface. Note that during this process some (Si-H) fragments are consumed, probably via reaction with the water produced during the condensation process (dehydroxylation).
68. Zhang, J.; Nicholas, J. B.; Haw, J. F. Angew. Chem., Int. Ed. 2000, 39, 3302.
69. Osegovic, J. P.; Drago, R. S. J. Catal. 1999, 182, 1.
70. Osegovic, J. P.; Drago, R. S. J. Phys. Chem. B 2000, 104, 147.
71. Jolivet, J.-P. Metal Oxide Chemistry and Synthesis. From Solution to Solid State; Wiley: Chichester, 2000.
72. Howard, W. A.; Trnka, T. M.; Waters, M.; Parkin, G. J. Organomet. Chem. 1997, 528, 95.
73. Hediger, S.; Meier, B. H.; Kurur, N. D.; Bodenhausen, G.; Ernst, R. R. Chem. Phys. Lett. 1994, 223, 283.
74. Metz, G.; Wu, X.; Smith, S. O. J. Magn. Reson., Ser. A 1994, 110, 219.
75. Bennett, A. E.; Rienstra, C. M.; Auger, M.; Lakshmi, K. V.; Griffin, R. G. J. Chem. Phys. 1995, 103, 6951.
76. Marion, D.; Wuethrich, K. Biochem. Biophys. Res. Commun. 1983, 113, 967.
77. Bielecki, A.; Kolbert, A. C.; Levitt, M. H. Chem. Phys. Lett. 1989, 155, 341.
78. Levitt, M. H.; Kolbert, A. C.; Bielecki, A.; Ruben, D. J. Solid State NMR 1993, 2, 151.
79. Lesage, A.; Duma, L.; Sakellariou, D.; Emsley, L. J. Am. Chem. Soc. 2001, 123, 5747.
80. Marion, D.; Ikura, M.; Tschudin, R.; Bax, A. J. Magn. Reson. 1989, 85, 393.