Theoretical and computational studies of organometallic reactions: Successful or not?

Chemical Record

Volumn 10, Issue 1, 2010, Pages 29-45

  Sakaki, Shigeyoshi ^a   Ohnishi, Yu Ya ^b   Sato, Hirofumi ^a  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77649127567     PISSN: 15278999     EISSN: 15280691     Source Type: Journal    
DOI: 10.1002/tcr.200900019     Document Type: Article

References (87)

1. Morokuma, K.; Musaev, J. (Eds.) Computational Modeling for Homogeneous and Enzymatic Catalysis, Wiley-VCH, Weinheim, 2008.
2. Maseras, F.; Lledós, A. (Eds.) Computational Modeling of Homogeneous Catalysis, Kluwer Acad. Publ., Drodrecht, 2002.
3. Niu, S. Q.; Hall, M. B. Chem. Rev. 2000, 100, 353.
4. From QCLDB II and personal data.
5. Helgaker, T.; Ruden, T. A.; Jorgensen, P.; Olsen, J.; Klopper, W. J. Phys. Org. Chem. 2004, 17, 913.
6. Crabtree, R. H. Chem. Rev. 1985, 85, 245
7. Crabtree, R. H. Chem. Rev. 1995, 95, 987
8. Shilov, A. E.; Shul'pin, G. B. Chem Rev 1997, 97, 2879.
9. Sakaki, S. In Topics in Organometallic Chemistry, vol.12, Theoretical Aspects of Transition Metal Catalysis, Frenking, G., (Ed.) Springer, Berlin, 2005, p31.
10. Sakaki, S. Bull. Korean Chem. Soc. 2003, 24, 829.
11. Cui, Q.; Musaev, D.; Morokuma, K. Organometallics 1998, 17, 1383.
12. Dedieu, A. Chem. Rev. 2000, 100, 543 and references therein.
13. Tatsumi, K.; Hoffmann, R.; Yamamoto, A.; Still, J. K. Bull. Chem. Soc. Jpn. 1981, 54, 1857.
14. Siegbahn, P.E.M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442.
15. Shilov, A. E. Activation of Saturated Hydrocarbons by Transition Metal Complexes, D. Riedel, Dordrecht, 1984.
16. Moritani, I.; Fujiwara, Y. Tetrahedron Lett. 1967, 1119.
17. Fujiwara, Y.; Takagi, K.; Taniguchi, Y. Synlett 1996, 591, and references therein.
18. Biswas, B.; Sugimoto, M.; Sakaki, S. Organometallics 1999, 18, 4825.
19. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, S.; Satoh, T.; Fujii, F. Science 1998, 280, 560.
20. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
21. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys., 1980, 58, 1200.
22. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B, 1988, 37, 785.
23. Ochi, N.; Nakao, Y.; Sato, H.; Sakaki, S. J. Am. Chem. Soc. 2007, 129, 8615.
24. Kato, S.; Yamabe, S.; Fukui, K. J. Chem. Phys. 1974, 60, 572.
25. Frenking, G. J. Phys. Chem. 1995, 99, 9352.
26. Jessop, P. G.; Ikariya, T.; Noyori, R. Nature 1994, 368, 231.
27. Jessop, P. G.; Hsiano, Y.; Ikariya, T.; Noyori, R. J. Am. Chem. Soc. 1994, 116, 8851.
28. Jessop, P. G.; Ikariya, T.; Noyori, R. J. Am. Chem. Soc. 1996, 118, 344.
29. Musashi, Y.; Sakaki, S. J. Am. Chem. Soc. 2000, 122, 3867.
30. Ohnishi, Y.-y. Matsunaga, T.; Nakao, Y.; Sato, H. Sakaki, S. J. Am. Chem. Soc. 2005, 127, 4021.
31. Ohnishi, Y.-y. Nakao, Y.; Sato, H. Sakaki, S., Organometallics 2006, 25, 3352.
32. Hutschka, F.; Dedieu, A.; Eichberger M; Fornikca, R. Reitner, W. J Am Chem Soc 1997, 119, 4432.
33. Hutschka, F.; Dedieu, A. J. Chem. Soc. Dalton Trans. 1997, 1899.
34. Kua, J.; Periana, R. A.; Goddard, III, W. A. Organometallics 2002, 21, 511.
35. Xu, X.; Kua, J.; Periana, R. A.; Goddard, III, W. A., Organometallics 2003, 22, 2057.
36. Yoshizawa, K.; Shiota, Y.; Yamabe, T. J. Am. Chem. Soc. 1998, 120, 564.
37. Yoshizawa, K.; Shiota, Y.; Yamabe, T. Organometallics 1998, 17, 2825.
38. Yoshizawa, K.; Shiota, Y.; Yamabe, T. J. Am. Chem. Soc. 1999, 121, 147.
39. Bohme, D. K.; Schwarz, H. Angew. Chem. Int. Ed. Engl. 2005, 44, 2336.
40. Siegbahn, P. E. M.; Blomberg, M. R. A.; Pavlov, M. W. N.; Crabtree, R. H. J. Biol. Inorg. Chem. 2001, 6, 460.
41. Siegbahn, P. E. M. Chem. Rev. 2007, 107, 4414.
42. Suzuki, A. J. Organomet. Chem. 1999, 576, 147.
43. Miyaura, N.; Suzuki, A., Chem. Rev. 1995, 95, 2457.
44. Ishiyama, T.; Miyaura, N. J. Organomet. Chem. 2000, 611, 392.
45. Hiyama, T. J. Organomet. Chem. 2002, 653, 58.
46. Sumimoto, M.; Iwane, N.; Takahama, T.; Sakaki, S. J. Am. Chem. Soc. 2004, 126, 10457.
47. Sugiyama, A.; Ohnishi, Y.-y.; Nakaoka, M.; Nakao, Y.; Sato, H.; Sakaki, S.; Nakao, Y.; Hiyama, T. J. Am. Chem. Soc. 2008, 130, 12975.
48. Sakaki, S.; Biswas, B.; Sugimoto, M. Organometallics 1998, 17, 1278.
49. Sakakai, S.; Kasi, S.; Sugimoto, M. Organometallics 1999, 18, 4825.
50. Sakaki, S.; Biswas, B.; Musashi, Y.; Sugimoto, M. J. Organomet. Chem. 2000, 611, 288.
51. Tomasi, J; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
52. Senn, H. M.; Ziegler, T. Organometallics 2004, 23, 2980.
53. Cheong, M.; Schmid, R.; Ziegler, T. Organometallics 2000, 19, 1973.
54. Cheong, M.; Ziegler, T. Organometallics 2005, 24, 3053.
55. Ten-no, S.; Hirata, F.; Kato, S. Chem. Phys. Lett. 1993, 214, 391.
56. Ten-no, S.; Hirata, F.; Kato, S. J. Chem. Phys. 1994, 100, 7443.
57. Sato, H.; Hirata, F.; Kato, S. J. Chem. Phys. 1996, 105, 1546.
58. Yokogawa, D.; Sato, H.; Sakaki, S. J. Chem. Phys. 2007, 126, 244504.
59. Hayaki, S.; Yokogawa, D.; Sato, H.; Sakaki, S. Chem. Phys. Lett. 2008, 458, 329.
60. Rendina, L. M.; Puddephatt, R. J. Chem. Rev. 1997, 97, 1735.
61. Jawad, J. K.; Pudderphatt, R. J. J. Organomet. Chem. 1976, 117, 297.
62. Griffin, T. R.; Cook, D. B.; Haynes, A.; Pearson, J. M.; Monti, D.; Morris, G. E. J. Am. Chem. Soc. 1996, 118, 3029.
63. Feliz, M.; Frexia, Z.; van Leeuwen, P. W. N. M.; Bo, C. Organometallics 2005, 24, 5718.
64. Ziegler, T.; Autschbach, J. Chem Rev 2005, 105, 2695.
65. Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A, 2005, 109, 2012.
66. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd Ed.; Wiley: Weinheim, 2001.
67. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
68. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 48, 4978.
69. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B, 1996, 54, 16533.
70. Kameno, Y.; Ikeda, A.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2005, 109, 8055.
71. Ikeda, A.; Kameno, Y.; Nakao, Y.; Sato, H.; Sakaki, S. J. Organomet. Chem. 2007, 692, 299.
72. Ikeda, A.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2007, 111, 7142.
73. Hyla-Kryspin, I.; Koch, J.; Gleiter, R.; Klettke, T.; Walther, D. Organometallics 1998, 17, 4724.
74. Ohnishi, Y.-y.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2007, 111, 7915.
75. Ohnishi, Y.-y.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2008, 112, 1946.
76. Koga, N.; Morokuma, K. Chem. Phys. Lett. 1990, 172, 243.
77. DiLabio, G. A.; Hurley, M. M.; Christiansen, P. A. J. Chem. Phys. 2002, 116, 9578
78. Moon, S.; Christiansen, P. A.; DiLabio, G. A. J. Chem. Phys. 2004, 120, 9080.
79. Thorn, D. L.; Tulip, T. H.; Ibers, J. A. J. Chem. Soc. Dalton Trans. 1979, 2022.
80. Buesetto, C.; D'Alfonso, A.; Maspero, F.; Perego, G.; Zazzetta, A. J. Chem. Soc. Dalton Trans. 1977, 1828.
81. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157 and references therein.
82. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540.
83. Nakatani, N.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A, 2009, 113, 4826.
84. Cleani, P.; Stoll, H.; Werner, H.-J.; Knowles, P. J. Mol. Phys. 2004, 102, 21.
85. Brynda, M.; Gagliardi, L.; Widmark, P.-O.; Power, P. P.; Roos, B. O. Angew. Chem., Int. Ed. Engl. 2006, 45, 3804.
86. Kurokawa, Y.-I.; Nakao, Y.; Sakaki, S. J. Phys. Chem. A, 2009, 113, 3202.
87. Mammen, M.; Shakhnovich, E. I.; Deutch, J. M.; Whiteside, G. M., J. Org. Chem. 1998, 63, 3821.