Computational and experimental studies on the thermolysis mechanism of zirconium and hafnium tetraalkyl complexes. Difference between titanium and zirconium complexes

Organometallics

Volumn 18, Issue 11, 1999, Pages 2081-2090

  Wu, Yun Dong ^a   Peng, Zhi Hui ^a   Chan, Kyle W K ^a   Liu, Xiaozhan ^b   Tuinman, Albert A ^b   Xue, Ziling ^b  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000100446     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om980595v     Document Type: Article

References (70)

1. (a) Storms, E. K. The Refractory Carbides; Academic: New York, 1967; p 3.
2. (b) Toth, L. E. Transition Metal Carbides and Nitrides; Academic: New York, 1971; p 141.
3. (c) Zhang, N.; Wang, Y. Thin Solid Films 1992, 214, 4.
4. (d) Schmickler, W.; Schultze, J. W. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 760.
5. (a) Weiller, B. H. J. Am. Chem. Soc. 1996, 118, 4975.
6. (b) Neumayer, D. A.; Ekerdt, J. G. Chem. Mater. 1996, 8, 9.
7. (c) Zinn, A.; Niemer, B., Kaesz, H. D. Adv. Mater. 1992, 4, 375.
8. (d) MacInnes, A. N.; Power, M. B.; Hepp, A. P.; Barron, A. R. J. Organomet. Chem. 1993, 449, 95.
9. (e) Maury, F. Adv. Mater. 1991, 3, 542.
10. (a) Girolami, G. S.; Jesen, J. A.; Pollina, D. M.; Williams, W. S.; Kaloyeros, A. E.; Allocca, C. M. J. Am. Chem. Soc. 1987, 109, 1579.
11. (b) Cheon, J.; Rogers, D. M.; Girolami, G. S. J. Am. Chem. Soc. 1997, 119, 6804.
12. (c) Cheon, J.; Dubios, L. H.; Girolami, G. S. J. Am. Chem. Soc. 1997, 119, 6814.
13. (a) Smith, D. C.; Rubiano, R. R.; Healy, M. D.; Springer, R. W. Mater. Res. Soc. Symp. Proc. 1993, 282, 643.
14. (b) Smith, D. C.; Rubiano, R. R.; Healy, M. D.; Springer, R. W. Proc. Twelfth Int. Symp. Chem. Vapor Deposition 1993, 93-2, 417.
15. Groshens, T. J.; Lowe-Ma, C. K.; Scheri, R. C.; Dalbey, R. Z. Mater. Res. Soc. Symp. Proc. 1993, 282, 299.
16. Chisholm, M. H.; Caulton, K. G.; Xue, Z. Chem. Mater. 1991, 3, 384.
17. (a) Healy, M. D.; Smith, D. C.; Rubiano, R. R.; Elliott, N. E.; Springer R. W. Chem. Mater. 1994, 6, 448.
18. (b) Rutherford, N. M.; Larsen, C. E.; Jackson, R. L. Mater. Res. Soc. Symp. Proc. 1989, 131, 439.
19. (c) Maury, F.; Ossola, F. Thin Solid Films 1992, 207, 82.
20. (d) Maury, F.; Ossola, F. Thin Solid Films 1992, 219, 24.
21. (a) Davidson, P. J.; Lappert, M. F.; Pearce, R. Chem. Rev. 1976, 76, 219.
22. (b) Schrock, R. R.; Parshall, G. W. Chem. Rev. 1976, 76, 243.
23. (a) Bochmann, M. Organometallics 1: Complexes With Transition Metal-Carbon σ-bonds; Oxford: New York, 1994.
24. (b) Yamamoto, A. Organotransition Metal Chemistry: Fundamental Concepts and Applications; John Wiley & Sons: New York, 1986; p 286.
25. (a) Razuvaev, G. A.; Latyaeva, V. N.; Malysheva, A. V. Pro. Acad. Sci. USSR 1967, 173, 406.
26. (b) D'yachkovskii, F. S.; Khrushch, N. E. J. Gen. Chem. USSR 1971, 41, 1787.
27. Berthold, H. J.; Groh, G. Angew. Chem., Int. Ed. Engl. 1966, 5, 516.
28. Davidson, P. J.; Lappert, M. F.; Pearce, R. J. Organomet. Chem. 1973, 57, 269.
29. (a) Schrock, R. R. Acc. Chem. Res. 1979, 12, 98.
30. (b) Shrock, R. R. J. Organomet. Chem. 1986, 300, 249.
31. (a) Alt, H. G.; Di Sanza, F. P.; Ransch, M. D.; Uden, P. C. J. Organomet. Chem. 1976, 107, 257.
32. (b) McDade, C.; Green, J. C.; Bercaw, J. E. Organometallics 1982, 1, 1629.
33. (c) Bulls, A. R.; Schaefer, W. P.; Serfas, M.; Bercaw, J. E. Organometallics 1987, 6, 1219.
34. (d) Heijden, H.; Hessen, B. J. Chem. Soc., Chem. Commun. 1995, 145.
35. (e) Andrés, R.; Gómez-Sal, P.; Jesús, E.; Martín, A.; Mena, M.; Yélamos, C. Angew. Chem., Int. Ed. Engl. 1997, 36, 115.
36. Bruno, J. W.; Smith, G. M.; Marks, T. J.; Fair, C. K.; Schultz, A. J.; Willianms, J. M. J. Am. Chem. Soc. 1986, 108, 40, and references therein.
37. Wu, Y.-D.; Chan, K. W. K.; Xue, Z. J. Am. Chem. Soc. 1995, 117, 9259.
38. Wu, Y.-D.; Peng, Z.-H.; Xue, Z. J. Am. Cftem. Soc. 1996, 118, 9772.
39. 6). See ref 3b.
40. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong M. W.; Andres J. L.; Replogle E. S.; Gomperts, R.; Martin R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
41. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 861.
42. (a) Jonas, V.; Frenking, G.; Reetz, M. T. J. Comput. Chem. 1992, 13, 919.
43. (b) Jonas, V.; Frenking, G.; Reetz, M. T. Organometallics 1993, 12, 2111.
44. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
45. Caulton, K. G.; Chisholm, M. H.; Streib, W. E.; Xue, Z. J Am. Chem. Soc. 1991, 113, 6082.
46. McAlexander L. H.; Li, L.; Yang, Y.; Pollitte, J. L.; Xue, Z. Inorg. Chem. 1998, 37, 1423.
47. For a review on NMR isotopic shifts, see: Hansen, P. E. Ann. Rep. NMR Spectrosc. 1983, 15, 105.
48. Cundari, T. R.; Li, Y. Int. J. Quantum Chem. 1995, 55, 315, and references therein.
49. Pitzer, R. M. Acc. Chem. Res. 1983, 16, 207.
50. (a) Hoffmann, R.; Jemmis, E.; Goddard, R. J. J. Am. Chem. Soc. 1980, 102, 7667.
51. (b) Schultz, A. J.; Brown, R. K.; Williams, J. M. Schrock, R. R. J. Am. Chem. Soc. 1981, 103, 169.
52. (c) Brookhart, M.; Green, M. L. H.; Wong, L. L. Prog. Inorg. Chem. 1988, 36, 1.
53. (d) Cummins, C. C.; van Duyne, G. D.; Schaller, C. P.; Wolczanski, P. T. Organometallics 1991, 10, 164.
54. (e) Bai, Y.; Roesky, H.; Noltemeyer, M.; Witt, M. Chem. Ber. 1992, 125, 825.
55. (a) Cundari, T. R.; Gordon, M. S. J. Am. Chem. Soc. 1993, 115, 4210.
56. (b) Cundari, T. R. J. Am. Chem. Soc. 1992, 104, 1532.
57. 2M=NH (M = Ti, Zr, Hf) to be about 9 kcal/mol; see ref 29a.
58. (a) Cundari, T. R.; Gordon, M. S. J. Am. Chem. Soc. 1992, 114, 539.
59. (b) Cundari, T. R.; Gordon, M. S. J. Am. Chem. Soc. 1991, 113, 5231.
60. Several conformations for the bulky neopentyl groups were studied, and those shown in 10 and 12 were most stable.
61. (a) Hindennach, P.; Block, J. Ber. Bunsen-Ges. Phys. Chem. 1971, 75, 993.
62. (b) Tenschert, G.; Beckey, H. D. Int. J. Mass Spectrom. Ion Phys. 1971, 7, 97.
63. 13C isotopologues.
64. It is not clear if surface reactions lead to the formation of these neopentane isotopologues.
65. 0 was identified in the difference MS spectrum. See: Derrick, P. J.; Burlingame, A. L. J. Am. Chem. Soc. 1974, 96, 4909, for the MS of isobutene isotopologues.
66. (a) Rappe, A. K.; Goddard, W. A. J. Am. Chem. Soc. 1982, 104, 448.
67. (b) Anslyn, E. V.; Grubbs, R. H. J. Am. Chem. Soc. 1987, 109, 4880.
68. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
69. (b) Beck, A. E. J. Chem. Phys. 1993, 98, 5648.
70. We are grateful to Professor M. Saunders of Yale University for his kindness in allowing us to use the Quiver Program with which the isotope effect was calculated.