Spontaneous dihydrogen activation by neutral TaO4 complex at cryogenic temperatures

Angewandte Chemie - International Edition

Volumn 49, Issue 42, 2010, Pages 7757-7761

  Zhou, Mingfei ^a   Wang, Caixia ^b   Li, Zhen Hua ^a   Zhuang, Jia ^a   Zhaoc, Yanying ^b   Zheng, Xuming ^b   Fan, Kangnian ^a  

^a FUDAN UNIVERSITY   (China)

^b ZHEJIANG SCI TECH UNIVERSITY   (China)

Author keywords

Density functional calculations; Hydrogenation; Matrix isolation; Transition metals

Indexed keywords

CRYOGENIC TEMPERATURES; DENSITY-FUNCTIONAL CALCULATIONS; DIHYDROGEN; HYDROGEN ATOMS; HYDROGENATION REACTIONS; MATRIX ISOLATION; MODEL CATALYSTS; SOLID ARGON; THEORETICAL CALCULATIONS;

ARGON; CRYOGENICS; TRANSITION METALS;

HYDROGENATION;

EID: 78249250297     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201003001     Document Type: Article

References (62)

1. J. G. de Vries, C. J. Elsevier, The Handbook of Homogeneous Hydrogenation, Wiley-VCH, Weinheim, 2007
2. S. Nishimura, Handbook of Heterogeneous Catalytic Hydrogenation for Organic Synthesis Wiley, Chichester, 2001.
3. G. J. Kubas, Chem. Rev. 2007, 107, 4152.
4. G. J. Kubas, Science 2006, 314, 1096.
5. R. D. Adams, B. Captain, Angew. Chem. 2008, 120, 258;
6. Angew. Chem. Int. Ed. 2008, 47, 252.
7. J. Spielmann, F. Buch, S. Harder, Angew. Chem. 2008, 120, 9576;
8. Angew. Chem. Int. Ed. 2008, 47, 9434.
9. T. Fujitani, I. Nakamura, T. Akita, M. Okumura, M. Haruta, Angew. Chem. 2009, 121, 9679;
10. Angew. Chem. Int. Ed. 2009, 48, 9515.
11. S. Fantasia, J. D. Egbert, V. Jurcik, C. S. J. Cazin, H. Jacobsen, L. Cavallo, D. M. Heinekey, S. P. Nolan, Angew. Chem. 2009, 121, 5284;
12. Angew. Chem. Int. Ed. 2009, 48, 5182.
13. X. F. Wang, L. Andrews, Angew. Chem. 2007, 119, 2656;
14. Angew. Chem. Int. Ed. 2007, 46, 2602.
15. F. H. Jardine, Prog. Inorg. Chem. 1981, 28, 63
16. R. H. Crabtree, Acc. Chem. Res. 1979, 12, 331.
17. P. J. Brothers, Prog. Inorg. Chem. 1981, 28, 1
18. R. H. Morris, Can. J. Chem. 1996, 74, 1907
19. G. J. Kubas, Adv. Inorg. Chem. 2004, 56, 127;
20. R. M. Bullock, Angew. Chem. 2007, 119, 7504;
21. Angew. Chem. Int. Ed. 2007, 46, 7360;
22. R. M. Bullock, Chem. Eur. J. 2004, 10, 2366.
23. L. A. M. M. Barbosa, G. M. Zhidomirov, R. A. von Santen, Catal. Lett. 2001, 77, 55
24. K. Hermansson, M. Baudin, B. Ensing, M. Alfredsson, M. Wojcik, J. Chem. Phys. 1998, 109, 7515
25. L. J. Rodriguez, F. Ruette, M. Rosa-Brussin, J. Mol. Catal. 1990, 62, 199.
26. D. K. Böhme, H. Schwarz, Angew. Chem. 2005, 117, 2388;
27. Angew. Chem. Int. Ed. 2005, 44, 2336.
28. D. Schroder, H. Schwarz, D. E. Clemmer, Y. M. Chen, P. B. Armentrout, V. I. Baranov, D. K. Bohme, Int. J. Mass Spectrom. Ion Processes 1997, 161, 175
29. M. F. Ryan, A. Fiedler, D. Schroder, H. Schwarz, Organometallics 1994, 13, 4072
30. M. F. Ryan, A. Fiedler, D. Schroder, H. Schwarz, J. Am. Chem. Soc. 1995, 117, 2033.
31. H. Kang, J. L. Beauchamp, J. Am. Chem. Soc. 1986, 108, 5663.
32. D. Y. Hwang, A. M. Mebel, Chem. Phys. Lett. 2001, 341, 393;
33. D. Y. Hwang, A. M. Mebel, J. Phys. Chem. A 2002, 106, 520.
34. G. J. Wang, M. F. Zhou, Int. Rev. Phys. Chem. 2008, 27, 1;
35. M. F. Zhou, L. Andrews, C.W. Bauschlicher, Jr., Chem. Rev. 2001, 101, 1931.
36. Y. Y. Zhao, Y. F. Huang, X. M. Zheng, M. F. Zhou, J. Phys. Chem. A 2010, 114, 5779.
37. M. F. Zhou, L. Andrews, J. Phys. Chem. A 1998, 102, 8251.
38. Y. Y. Zhao, X. M. Zheng,M. F. Zhou, Chem. Phys. 2008, 351, 13.
39. The density functional theory calculations were performed using the hybrid B3LYP functional (A. D. Becke, J. Chem. Phys. 1993, 98, 5648;
40. C. Lee,W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785)
41. ** basis set for the H, C, and O atoms and the SDD pseudopotential and basis set for Ta M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 1989, 90, 1730;
42. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta. 1990, 77, 123.
43. **/SDD level were calculated using a more larger basis set: aug-cc-pvtz for H, C, andO, aug-ccpvtz- PP for Ta (D. Figgen, K. A. Peterson, M. Dolg, H. Stoll, J. Chem. Phys. 2009, 130, 164108).
44. Further refinement of geometries and energetics was performed using the newly developed and well validated B2PLYP method (S. Grimme, J. Chem. Phys. 2006, 124, 034108).
45. **/SDD level of theory and then by single-point energy calculations with the larger basis set. The results indicate that the B3LYP and B2PLYP methods agree well with each other (see the Supporting Information). Thus, the results reported in the text are given by the B3LYP method. All these calculations were performed by using the Gaussian09 program (M. J. Frisch, et al. Gaussian09, revision A02; Gaussian, Inc.: Pittsburgh, PA, 2009).
46. G. J. Kubas, R. B. Ryan, B. L. Swanson, P. J. Vergamini, H. J. Wasserman, J. Am. Chem. Soc. 1984, 106, 451
47. R. H. Crabtree, Angew. Chem. 1993, 105, 828;
48. Angew. Chem. Int. Ed. Engl. 1993, 32, 789
49. F. Maseras, A. Lledos, Chem. Rev. 2000, 100, 601.
50. M. F. Zhou, L. N. Zhang, L. M. Shao, W. N. Wang, K. N. Fan, Q. Z. Qin, J. Phys. Chem. A 2001, 105, 10747
51. H. S. Plitt, M. R. Bär, R. Ahlrichs, H. Schnöckel, Angew. Chem. 1991, 103, 848;
52. Angew. Chem. Int. Ed. Engl. 1991, 30, 832.
53. Y. Gong, M. F. Zhou, L. Andrews, Chem. Rev. 2009, 109, 6765.
54. C. J. Cramer, W. B. Tolman, K. H. Theopold, A. L. Rheingold, Proc. Natl. Acad. Sci. USA 2003, 100, 3635.
55. J. C. Weisshaar, Acc. Chem. Res. 1993, 26, 213
56. J. J. Carroll, K. L. Haug, J. C. Weisshaar, M. R. A. Blomberg, P. E. M. Siegbahn, M. Svensson, J. Phys. Chem. 1995, 99, 13955.
57. S. Q. Niu, M. B. Hall, Chem. Rev. 2000, 100, 353
58. T. Ziegler, E. Folga, J. Am. Chem. Soc. 1993, 115, 636
59. L. Maron, O. Eisenstein, J. Am. Chem. Soc. 2001, 123, 1036.
60. **/SDD level
61. **/SDD level
62. M. Yamakawa, H. Ito, R. Noyori, J. Am. Chem. Soc. 2000, 122, 1466.