First-principles investigation of the schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand

Inorganic Chemistry

Volumn 47, Issue 9, 2008, Pages 3634-3650

  Schenk, Stephan ^a   Le Guennic, Boris ^b   Kirchner, Barbara ^c   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITÉ DE LYON   (France)

^c UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; LIGAND; MOLYBDENUM; NITROGEN; ORGANOMETALLIC COMPOUND; TERPHENYL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; OXIDATION REDUCTION REACTION; THERMODYNAMICS;

AMMONIA; LIGANDS; MODELS, MOLECULAR; MOLYBDENUM; NITROGEN; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; TERPHENYL COMPOUNDS; THERMODYNAMICS;

EID: 44149122829     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic702083p     Document Type: Article

References (78)

1. Rudolf, M.; Kroneck, P. M. H. In Biogeochemical Cycles of Elements; Sigel, A., Ed.; Metal Ions in Biological Systems, Vol. 43; Taylor & Francis: Boca Raton, FL, 2005; Chapter 4, pp 75-103.
2. Leigh, G. J., Ed. Nitrogen Fixation at the Millenium; Elsevier: New York, 2002.
3. Noodleman, L.; Lovell, T.; Han, W.-G.; Li, J.; Himo, F. Chem. Rev. 2004, 104, 459-508.
4. Holleman, A. F.; Wiberg, E.; Wiberg, N. Lehrbuch der Anorganischen Chemie, 101st ed.; de Gruyter: Berlin, 1995; Chapter 14, pp 645-649.
5. Chatt, J.; Leigh, G. J. Chem. Soc. Rev. 1972, 1, 121-144.
6. Schrock, R. R. Philos. Trans. R. Soc. A 2005, 363, 959-969.
7. Himmel, H.-J.; Reiher, M. Angew. Chem., Int. Ed. 2006, 45, 6264-6288;
8. Angew. Chem. 2006, 118, 6412-6437.
9. Ohki, Y.; Fryzuk, M. D. Angew. Chem., Int. Ed. 2007, 46, 3180-3183;
10. Angew. Chem. 2007, 119, 3242-3245.
11. Chirik, P. J. Dalton Trans. 2007, 16-25.
12. Avenier, P.; Taoufik, M.; Lesage, A.; Solans-Monfort, X.; Baudouin, A.; de Mallmann, A.; Veyre, L.; Basset, J.-M.; Eisenstein, O.; Emsley, L.; Quadrelli, E. A. Science 2007, 317, 1056-1060.
13. Yue, C.; Qiu, L.; Trudeau, M.; Antonelli, D. Inorg. Chem. 2007, 46, 5084-5092.
14. Guillemot, G.; Castellano, B.; Prange, T.; Solari, E.; Floriani, C. Inorg. Chem. 2007, 46, 5152-5154.
15. MacLachlan, E. A.; Hess, F. M.; Patrick, B. O.; Fryzuk, M. D. J. Am. Chem. Soc. 2007, 129, 10895-10905.
16. Fryzuk, M. D.; Love, J. B.; Rettig, S. J.; Young, V. G. Science 1997, 275, 1445-1447.
17. Vidyaratne, I.; Scott, J.; Gambarotta, S.; Budzelaar, P. H. M. Inorg. Chem. 2007, 46, 7040-7049.
18. Zhou, M.; Jin, X.; Gong, Y.; Li, J. Angew. Chem., Int. Ed. 2007, 46, 2911-2914;
19. Angew. Chem. 2007, 119, 2969-2972.
20. Linnik, O.; Kisch, H. Photochem. Photobiol. Sci. 2006, 5, 938-942.
21. Christian, G.; Stranger, R.; Yates, B. F.; Cummins, C. C. Dalton Trans. 2007, 1939-1947.
22. Hölscher, M.; Prechtl, M. H. G.; Leitner, W. Chem. - Eur. J. 2007, 13, 6636-6643.
23. Shilov, A. E. Russ. Chem. Bull., Int. Ed. 2003, 52, 2555-2562.
24. Yandulov, D. V.; Schrock, R. R. Science 2003, 301, 76-78.
25. Schrock, R. R. Acc. Chem. Res. 2005, 38, 955-962.
26. Weare, W. W.; Dai, X.; Byrnes, M. J.; Chin, J. M.; Schrock, R. R.; Müller, P. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 17099-17106.
27. Yandulov, D. V.; Schrock, R. R. J. Am. Chem. Soc. 2002, 124, 6252-6253.
28. Ritleng, V.; Yandulov, D. V.; Weare, W. W.; Schrock, R. R.; Hock, A. S.; Davis, W. M. J. Am. Chem. Soc. 2004, 126, 6150-6163.
29. Weare, W. W.; Schrock, R. R.; Hock, A. S.; Müller, P. Inorg. Chem. 2006, 45, 9185-9196.
30. Yandulov, D. V.; Schrock, R. R. Can. J. Chem. 2005, 83, 341-357.
31. Smythe, N. C.; Schrock, R. R.; Müller, P.; Weare, W. W. Inorg. Chem. 2006, 45, 9197-9205.
32. Smythe, N. C.; Schrock, R. R.; Müller, P.; Weare, W. W. Inorg. Chem. 2006, 45, 7111-7118.
33. Le Guennic, B.; Kirchner, B.; Reiher, M. Chem. - Eur. J. 2005, 11, 7448-7460.
34. Reiher, M.; Le Guennic, B.; Kirchner, B. Inorg. Chem. 2005, 44, 9640-9642.
35. Reiher, M.; Hess, B. A. Adv. Inorg. Chem. 2004, 56, 55-100.
36. Reiher, M. Faraday Discuss. 2007, 135, 97-124.
37. Khoroshun, D. V.; Musaev, D. G.; Morokuma, K. Mol. Phys. 2002, 100, 523-532.
38. Cao, Z.; Zhou, Z.; Wan, H.; Zhang, Q. Int. J. Quantum Chem. 2005, 103, 344-353.
39. Studt, F.; Tuczek, F. Angew. Chem., Int. Ed. 2005, 44, 5639-5642.
40. Hölscher, M.; Leitner, W. Eur. J. Inorg. Chem. 2006, 4407-4417.
41. Magistrato, A.; Robertazzi, A.; Carloni, P. J. Chem. Theory Comput. 2007, 3, 1708-1720.
42. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169.
43. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100.
44. Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822-8824.
45. Graham, D. C.; Beran, G. J. O.; Head-Gordon, M.; Christian, G.; Stranger, R.; Yates, B. F. J. Phys. Chem. A 2005, 109, 6762-6772.
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
47. Reiher, M.; Salomon, O.; Hess, A. B. Theor. Chem. Acc. 2001, 107, 48-55.
48. Reiher, M. Inorg. Chem. 2002, 41, 6928-6935.
49. Salomon, O.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 4729-4737.
50. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835.
51. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577.
52. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123-141.
53. Reiher, M.; Hess, B. A. Chem. - Eur. J. 2002, 8, 5332-5339.
54. Herrmann, C.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2005, 122, 034102.
55. Reiher, M.; Sellmann, D.; Hess, B. A. Theor. Chem. Acc. 2001, 106, 379-392.
56. Thar, J.; Kirchner, B. J. Phys. Chem. A 2006, 110, 4229-4237.
57. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123-134.
58. Yandulov, D. V.; Schrock, R. R. Inorg. Chem. 2005, 44, 1103-1117.
59. Elschenbroich, C.; Salzer, A., Organometallics, 2nd ed.; VCH: Weinheim, Germany, 1992; Chapter 15, p 321.
60. Li, P.; Bu, Y. J. Phys. Chem. B 2004, 108, 18088-18097.
61. Tautermann, C. S.; Loferer, M. J.; Voegele, A. F.; Liedl, K. R. J. Phys. Chem. B 2003, 107, 12013-12020.
62. Liao, R.-Z.; Ding, W.-J.; Yu, J.-G.; Fang, W.-H.; Liu, R.-Z. J. Phys. Chem. A 2007, 111, 3184-3190.
63. Delchev, V. B.; Shterev, I. G.; Mikosch, H.; Kochev, N. T. J. Mol. Model. 2007, 13, 1001-1008.
64. Backa, R. A.; Willis, C.; Ramsay, D. A. Can. J. Chem. 1974, 52, 1006-1012.
65. Sellmann, D.; Hennige, A. Angew. Chem., Int. Ed. 1997, 36, 276-278;
66. Angew. Chem. 1997, 109, 270-271.
67. Pople, J. A.; Curtiss, L. A. J. Chem. Phys. 1991, 95, 4385-4388.
68. Reiher, M.; Salomon, O.; Sellmann, D.; Hess, B. A. Chem. - Eur. J. 2001, 7, 5195-5202.
69. Dehnicke, K.; Strähle, J. Angew. Chem., Int. Ed. 1992, 31, 955-978;
70. Angew. Chem. 1992, 104, 978-1000.
71. Dehnicke, K.; Strähle, J. Angew. Chem., Int. Ed. 1981, 20, 413-426;
72. Angew. Chem. 1981, 93, 451-464.
73. Thar, J.; Reckien, W.; Kirchner, B. Top. Curr. Chem. 2007, 268, 133-171.
74. Schenk, S.; Kirchner, B.;Reiher, M. In preparation.
75. Patel, S.; Li, Y.; Odom, A. L. Inorg. Chem. 2007, 46, 6373-6381.
76. Reiher, M.; Kirchner, B.; Hutter, J.; Sellmann, D.; Hess, B. A. Chem. - Eur. J. 2004, 10, 4443-4453.
77. Kirchner, B.; Reiher, M.; Hille, A.; Hutter, J.; Hess, B. A. Chem. - Eur. J. 2005, 11, 574-583.
78. McNaughton, R. L.; Chin, J. M.; Weare, W. W.; Schrock, R. R.; Hoffman, B. M. J. Am. Chem. Soc. 2007, 129, 3480-3481.