Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems

Journal of Molecular Catalysis A: Chemical

Volumn 324, Issue 1-2, 2010, Pages 15-23

  Keith, Jason M ^a   Tomić, Zoran D ^b   Zarić, Sneana D ^c   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b UNIVERSITY OF BELGRADE   (Serbia)

^c UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

Density functional theory; Molybdenum catalysis; Oxygen atom transfer (OAT); Phosphine oxidation

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; HAMMOND; HYPERVALENT STRUCTURE; KEY REACTIONS; LIGAND EFFECT; OXYGEN ATOM TRANSFER; PHOSPHINE OXIDATION; TRANSITION STATE;

ATOMS; CATALYSIS; MOLYBDENUM; OXIDATION; OXYGEN; PHOSPHORUS COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 77954175841     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2010.02.027     Document Type: Article

References (52)

1. H. Taube ACS Symp. Ser. 198 1982 151
2. K.B. Sharpless Tetrahedron 50 1994 4235
3. R.H. Holm Chem. Rev. 87 1987 1401
4. L.K. Woo Chem. Rev. 93 1993 1125
5. J.H. Espenson Adv. Inorg. Chem. 54 2003 157
6. B.S. Lane, and K. Burgess Chem. Rev. 103 2003 2457
7. W.A. Nugent, T.V. RajanBabu, and M.J. Burk Science 259 1993 479
8. R.H. Holm Coord. Chem. Rev. 100 1990 183
9. J.H. Enemark, and C.G. Young Adv. Inorg. Chem. 40 1993 1
10. J.H. Enemark, J.J.A. Cooney, J.-J. Wang, and R.H. Holm Chem. Rev. 104 2004 1175
11. C.G. Young B. Meunier, Biomimetic Oxid. Catal. Transition Met. Complexes 2000 Imperial College Press 415 459 (Chapter 9)
12. R. Barral, C. Bocard, I. Seree de Roch, and L. Sajus Tetrahedron Lett. 1972 1693
13. M.S. Reynolds, J.M. Berg, and R.H. Holm Inorg. Chem. 23 1984 3057
14. S.K. Das, P.K. Chaudhury, D. Biswas, and S. Sarkar J. Am. Chem. Soc. 116 1994 9061
15. H. Oku, N. Ueyama, M. Kondo, and A. Nakamura Inorg. Chem. 33 1994 209
16. K.-M. Sung, and R.H. Holm J. Am. Chem. Soc. 124 2002 4312
17. K.-M. Sung, and R.H. Holm J. Am. Chem. Soc. 123 2001 1931
18. J.P. Donahue, C.R. Goldsmith, U. Nadiminti, and R.H. Holm J. Am. Chem. Soc. 120 1998 12869
19. B.S. Lim, and R.H. Holm J. Am. Chem. Soc. 123 2001 1920
20. Z. Xiao, C.G. Young, J.H. Enemark, and A.G. Wedd J. Am. Chem. Soc. 114 1992 9194
21. Z. Xiao, M.A. Bruck, J.H. Enemark, C.G. Young, and A.G. Wedd Inorg. Chem. 35 1996 7508
22. V.N. Nemykin, S.R. Davie, S. Mondal, N. Rubie, M.L. Kirk, A. Somogyi, and P. Basu J. Am. Chem. Soc. 124 2002 756
23. M.A. Pietsch, and M.B. Hall Inorg. Chem. 35 1996 1273
24. S.D. Zarić, and M.B. Hall L. Banci, P. Comba, NATO ASI Series 1997 Kluwer Academic Publishers Boston p. 255
25. P.D. Smith, A.J. Millar, C.G. Young, A. Ghosh, and P. Basu J. Am. Chem. Soc. 122 2000 9298
26. A.J. Millar, C.J. Doonan, P.D. Smith, V.N. Nemykin, P. Basu, and C.G. Young Chem. Eur. J. 11 2005 3255
27. C.J. Doonan, A.J. Millar, D.J. Nielsen, and C.G. Young Inorg. Chem. 44 2005 4506
28. V.N. Nemykin, J. Laskin, and P. Basu J. Am. Chem. Soc. 126 2004 8604
29. V.N. Nemykin, and P. Basu Inorg. Chem. 44 2005 7494
30. C.E. Webster, and M.B. Hall J. Am. Chem. Soc. 123 2001 5820
31. A. Thapper, R.J. Deeth, and E. Nordlander Inorg. Chem. 41 2000 6695
32. L.M. Thompson, and M.B. Hall J. Am. Chem. Soc. 123 2001 3995
33. A. mirić, and S.D. Zarić Inorg. Chem. Commun. 6 2002 446
34. B.W. Kail, L.M. Perez, S.D. Zarić, A.J. Millar, C.G. Young, M.B. Hall, and P. Basu Chem. Eur. J. 12 2006 7501
35. R.S. Sengar, V.N. Nemykin, and P. Basu J. Inorg. Biochem. 102 2008 748
36. P. Basu, V.N. Nemykin, and R.S. Sengar Inorg. Chem. 48 2009 6303
37. M.J. Frisch Gaussian 03, Revision E.01 2003 Gaussian, Inc. Pittsburgh, PA, USA
38. A.D. Becke J. Chem. Phys. 98 1993 5648
39. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
40. J. Baker, M. Muir, J. Andzelm, and A. Scheiner B.B. Laird, R.B. Ross, T. Ziegler, Chemical Applications of Density-Functional Theory, ACS Symposium Series 629 1996 American Chemical Society Washington, DC
41. S. Niu, and M.B. Hall Chem. Rev. 100 2000 353
42. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
43. M. Couty, and M.B. Hall J. Comput. Chem. 17 1996 1359
44. A.W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K.F. Köhler, R. Stegmann, A. Veldkamp, and G. Frenking Chem. Phys. Lett. 208 1993 111
45. P.C. Hariharan, and J.A. Pople Chem. Phys. Lett. 16 1972 217
46. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, and J.A. Pople J. Chem. Phys. 77 1982 3654
47. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
48. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
49. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1, University of Wisconsin, Madison, WI (1990).
50. F. Weinhold, and C.R. Landis Chem. Ed.: Res. Pract. Eur. 2 2001 91
51. F.J. Weinhold Chem. Ed. 76 1999 1141
52. For further clarification Lewis lone-pair orbitals (LP) are localized (directional) orbitals often with significant p character while non-Lewis lone-pair orbitals (LP*) are delocalized orbitals primarily made up of s and d character.