Olefin insertion and subsequent β-X elimination from a pentacoordinate tantalum complex. A density functional theory study

Organometallics

Volumn 22, Issue 20, 2003, Pages 4047-4059

  Cundari, Thomas R ^a   Taylor, Christopher D ^a,b  

^a University of Memphis   (United States)

^b University of Virginia   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; ENTHALPY; ETHERS; ETHYLENE; HALOGEN COMPOUNDS; HYDRIDES; PROBABILITY DENSITY FUNCTION; PROPYLENE; REACTION KINETICS; TANTALUM COMPOUNDS;

EQUATORIAL PLANE; EXO INSERTION; METHYL GROUP; PENTACOORDINATE TANTALUM COMPLEX; VINYL HALIDES;

OLEFINS;

EID: 0141888185     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0303606     Document Type: Article

References (61)

1. Billmeyer, J., F. W. Textbook of Polymer Science, 2nd ed.; Wiley-Interscience: New York, 1971.
2. Bhaduri, S.; Mukesh, D. Homogeneous Catalysis: Mechanisms and Industrial Applications; Wiley-Interscience: New York, 2000.
3. Casewit, C. J.; Rappe, A. K.; Skiff, W. M. Chem. Rev. 2000, 100, 1435-1456.
4. Zamaraev, K. I. Pure Appl. Chem. 1997, 69, 865-876.
5. Jordan, R. F.; Stockland, R. A., Jr. J. Am. Chem. Soc. 2000, 122, 6315-6316.
6. Cossee, P. J. Catal. 1964, 3, 80-88.
7. Strazisar, S. A.; J. Am. Chem. Soc. 2001, 123, 4728-4740.
8. Bray, M. R.; Deeth, R. J.; Paget, V. J. Prog. React. Kinet. 1996, 21, 169-214.
9. Hoffmann, R.; Thorn, D. L. J. Am. Chem. Soc. 1978, 100, 2079-2090.
10. Hoffmann, R.; Lauher, J. W. J. Am. Chem. Soc. 1976, 98, 1729-1742.
11. Hall, M. B.; Niu, S. Chem. Rev. 2000, 100, 353-405.
12. Fragala, I. L.; Lanza, G.; Marks, T. J. J. Am. Chem. Soc. 1998, 120, 8257-8258.
13. Cavallo, L.; Deng, L.; Margl, P. M.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 6177-6186.
14. Arlman, E. J.; Cossee, P. J. Catal. 1964, 3, 99-104.
15. Green, M. L. H.; Ivin, K. J.; Mahtab, R.; Rooney, J. J.; Stewart, C. D. J. Chem. Soc., Chem. Commun. 1978, 604-606.
16. Blochl, P. E.; Woo, T. K.; Ziegler, T. J. Phys. Chem. A 2000, 104, 121-129.
17. Blochl, P. E.; Lohrenz, J. C. W.; Margl, P. M.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 13021-13030.
18. Deng, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc. 1998, 120, 5517-5525.
19. Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 2359-2366.
20. Jin, W. Q.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1988, 110, 3417-3425.
21. Siegbahn, P. E. M. J. Am. Chem. Soc. 1993, 115, 5803-5812.
22. Koga, N.; Morokuma, K.; Yoshida, T. Organometallics 1995, 14, 746-758.
23. Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793-12800.
24. Deng, L.; Han, Y.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 5939-5945.
25. Sakai, S. Int. J. Quantum Chem. 1997, 65, 739-747.
26. Coates, G. W.; Grubbs, R. H. Acc. Chem. Res. 1996, 29, 85-93.
27. Bercaw, J. E.; Burger, B. J.; Santarsiero, B. D.; Trimmer, M. S. J. Am. Chem. Soc. 1988, 110, 3134-3146.
28. Bercaw, J. E.; Doherty, N. M. J. Am. Chem. Soc. 1985, 107, 2670-2682.
29. Abis, L.; Fiorani, T.; Franciscono, G.; Piemontesi, F.; Resconi, L. J. Am. Chem. Soc. 1992, 114, 1025-1032.
30. Holthausen, M. C.; Koch W. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
31. Haque, A.; Kaldor, U. Chem. Phys. Lett. 1985, 120, 261-265.
32. Ziegler, T. Can. J. Chem. 1995, 73, 743-761.
33. Chermette, H. Coord. Chem. Rev. 1998, 178-180, 699-721.
34. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
35. Binning, J., R. C.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206-1216.
36. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
37. Hays, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
38. Titan; Wavefunction, Inc., and Schrodinger, Inc., 1999
39. Jaguar; Schrodinger, Inc., 1998.
40. Gaussian 98, Revision A.6; Gaussian, Inc., 1998.
41. Halgren, T. A. J. Comput. Chem. 1995, 17, 490-519.
42. MOE, version R2000.02; Chemical Computing Group, 2000.
43. Experimental data were obtained from the Cambridge Structural Database System, using Conquest version 1.3 (Allen, F. H.; Kennard, O. Chem. Des. Autom. News 1993, 8, 31).
44. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736-1740.
45. LaPointe, R. R.; Miller, R. L.; Roe, S. C.; Toreki, R.; Wolczanski, P. T.; Van Duyne, G. D. J. Am. Chem. Soc. 1993, 115, 5570-5588.
46. Bruck M. A.; Fox, P. A.; Gray, S. D.; Wigley, D. E. Inorg. Chem. 1996, 36, 6027-6036.
47. Chesnut, R. W.; Fanwick, P. E.; Jacob, G. G.; Rothwell, I. P.; Yu, J. S. Organometallics 1991, 10, 321-328.
48. Guzyr, O. I.; Lehmann, C.; Murugavel, R.; Noltemeyer, M.; Roesky, H. W.; Schimkowiak, J.; Schmidt, H.; Schromann, M.; Walawalkar, M. G. Organometallics 1999, 18, 832-836.
49. Rundle, R. E. J. Am. Chem. Soc. 1963, 85, 112-113.
50. Hoffmann, R.; Rossi, A. R. Inorg. Chem. 1975, 14, 365-374.
51. Frenking, G.; Sola, M.; Torrent, M. Chem. Rev. 2000, 100, 439-493.
52. Stromberg, S.; Svensson, M.; Zetterberg, K. Organometallics 1997, 16, 3165-3168.
53. Yamamoto, A. J. Chem. Soc., Dalton Trans. 1999.
54. Rooney, J. J.; Webb, G. J. Catal. 1964, 3, 488-501.
55. Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1952, 1953, 2939-2947.
56. Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. 1997, 101, 5383-5403.
57. Stowasser, R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414-3420
58. Cundari, T. R.; Deng, J.; Pop, H. F.; Sarbu, C. J. Chem. Inf. Comput. Sci. 2000, 40, 1052-1061.
59. Chung, T. C. CHEMTECH 1991, 21, 496-499.
60. Boffa, L. S.; Novak, B. M. Chem. Rev. 2000, 100, 1479-1496.
61. Claver, G. C.; Cotman, J. D., Jr.; Gonzalez, M. F. J. Polym. Sci. 1967, 5, 1137-1164.