(N2)3- Radical chemistry via trivalent lanthanide salt/alkali metal reduction of dinitrogen: New syntheses and examples of (N 2)2- and (N2)3- complexes and density functional theory comparisons of closed shell Sc3+, Y 3+, and Lu3+ versus 4f9 Dy3+

Inorganic Chemistry

Volumn 50, Issue 4, 2011, Pages 1459-1469

  Fang, Ming ^a   Bates, Jefferson E ^a   Lorenz, Sara E ^a   Lee, David S ^a   Rego, Daniel B ^a   Ziller, Joseph W ^a   Furche, Filipp ^a   Evans, William J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79951631774     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic102016k     Document Type: Article

References (63)

1. Evans, W. J., Fang, M., Zucchi, G., Furche, F., Ziller, J. W., Hoekstra, R. M., and Zink, J. I. J. Am. Chem. Soc. 2009, 131, 11195
2. Kaim, W. and Sarkar, B. Angew. Chem., Int. Ed. 2009, 48, 9409
3. MacKay, B. A. and Fryzuk, M. D. Chem. Rev. 2004, 104, 385
4. Hidai, M. Coord. Chem. Rev. 1999, 185-186, 99
5. Gambarotta, S. and Scott, J. Angew. Chem., Int. Ed. 2004, 43, 5298
6. Holland, P. L. Can. J. Chem. 2005, 83, 296
7. Evans, W. J. and Lee, D. S. Can. J. Chem. 2005, 83, 375
8. Chirik, P. J. Dalton Trans. 2007, 16
9. Schrock, R. R. Angew. Chem., Int. Ed. 2008, 47, 5512
10. Fryzuk, M. D. Acc. Chem. Res. 2009, 42, 127
11. Caselli, A., Solari, E., Scopelliti, R., Floriani, C., Re, N., Rizzoli, C., and Chiesi-Villa, A. J. Am. Chem. Soc. 2000, 122, 3652
12. Curley, J. J., Cook, T. R., Reece, S. Y., Müller, P., and Cummins, C. C. J. Am. Chem. Soc. 2008, 130, 9394.
13. Jaroschik, F., Momin, A., Nief, F., Goff, X.-F. L., Deacon, G. B., and Junk, P. C. Angew. Chem., Int. Ed. 2009, 48, 1117
14. Fontaine, P. P., Yonke, B. L., Zavalij, P. Y., and Sita, L. R. J. Am. Chem. Soc. 2010, 132, 12273
15. Lee, Y., Mankad, N. P., and Peters, J. C. Nat. Chem. 2010, 2, 558
16. 3 and provides reductive reactivity in combination with an alkali metal or the equivalent.
17. Green, M. L. H. J. Organomet. Chem. 1995, 500, 127
18. Sircoglou, M., Bontemps, S., Mercy, M., Saffon, N., Takahashi, M., Bouhadir, G., Maron, L., and Bourissou, D. Angew. Chem., Int. Ed. 2007, 46, 8583
19. Evans, W. J., Lee, D. S., and Ziller, J. W. J. Am. Chem. Soc. 2004, 126, 454
20. Evans, W. J., Lee, D. S., Rego, D. Berotti, J. M., Kozimor, S. A., Moore, E. K., and Ziller, J. W. J. Am. Chem. Soc. 2004, 126, 14574
21. Evans, W. J., Lee, D. S., Lie, C., and Ziller, J. W. Angew. Chem., Int. Ed. 2004, 43, 5517
22. Evans, W. J., Lee, D. S., Johnston, M. A., and Ziller, J. W. Organometallics 2005, 24, 6393
23. Evans, W. J., Rego, D. B., and Ziller, J. W. Inorg. Chem. 2006, 45, 10790
24. Demir, S., Lorenz, S. E., Fang, M., Furche, F., Meyer, G., Ziller, J. W., and Evans, W. J. J. Am. Chem. Soc. 2010, 132, 11151
25. Bergbreiter, D. E. and Killough, J. M. J. Am. Chem. Soc. 1978, 100, 2126
26. Edelmann, F. T. and Poremba, P. In Synthetic Methods of Organometallic and Inorganic Chemistry; Herrmann, W. A., Ed.; Thieme Verlag: Stuttgart, Germany, 1997; Vol. 6, p 37.
27. Edelmann, F. T. and Poremba, P. In Synthetic Methods of Organometallic and Inorganic Chemistry; Herrmann, W. A., Ed.; Thieme Verlag: Stuttgart, Germany, 1997; Vol. 6, p 41.
28. Nilges, M. J., Mattson, K. J., and Belford, R. L. In ESR Spectroscopy in Membrane Biophysics, Biological Magnetic Resonance; Hemminga, M. A. and Berliner, L., Eds.; Springer: New York, 2006; Vol. 27, p 261.
29. Andrae, D., Haussermann, U., and Dolg, M. Theor. Chim. Acta 1990, 77, 123
30. Dolg, M., Stoll, H., and Preuss, H. Theor. Chim. Acta 1993, 85, 441
31. Dolg, M., Stoll, H., Savin, A., and Preuss, H. Theor. Chim. Acta 1989, 75, 173
32. Schäfer, A., Horn, H., and Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
33. Staroverov, V. N., Scuseria, G. E., Tao, J., and Perdew, J. P. J. Chem. Phys. 2003, 119, 12129
34. Evans, W. J., Fang, M., Bates, J. E., Furche, F., Ziller, J. W., Kiesz, M. D., and Zink, J. I. Nat. Chem. 2010, 2, 644
35. TPSSh was chosen over B3LYP for the DFT calculations because the B3LYP functional contains 20% Hartree-Fock exchange and is not the method of choice for transition metal chemistry, particularly for systems with weakly occupied d orbitals. TPSSh, which includes 10% Hartree-Fock exchange, contains fewer fitted parameters, satisfies more exact constraints, and statistically outperforms B3LYP for energetics and structures of transition metal complexes. (36, 37)
36. Furche, F. and Perdew, J. P. J. Chem. Phys. 2006, 124, 044103(1)
37. Bühl, M. and Kabrede, H. J. Chem. Theory Comput. 2006, 2, 1282
38. Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 18, 3297
39. Deglmann, P., Furche, F., and Ahlrichs, R. Chem. Phys. Lett. 2002, 362, 511
40. Treutler, O. and Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
41. TURBOMOLE, V6-2; TURBOMOLE GmbH: Karlsruhe, Germany, 2010; http://www.turbomole.com
42. Hitchcock, P. B., Lappert, M. F., Maron, L., and Protchenko, A. V. Angew. Chem., Int. Ed. 2008, 47, 1488
43. Krynitz, U., Gerson, F., Wiberg, N., and Veith, M. Angew. Chem., Int. Ed. Engl. 1969, 8, 755
44. Niemeyer, M. Inorg. Chem. 2006, 45, 9085
45. Karl, M., Harms, K., Seybert, G., Massa, W., Fau, S., Frenking, G., and Dehnicke, K. Z. Anorg. Allg. Chem. 1999, 625, 2055
46. Deacon, G. B. and Forsyth, C. M. Chem. Commun. 2002, 2522
47. Wang, J. and Gardiner, M. G. Chem. Commun. 2005, 1589
48. Deacon, G. B., Forsyth, C. M., Junk, P. C., and Wang, J. Inorg. Chem. 2007, 46, 10022
49. Gun?ko, Y. K., Hitchcock, P. B., and Lappert, M. F. Organometallics 2000, 19, 2832
50. He, X., Allan, J. F., Noll, B. C., Kennedy, A. R., and Henderson, K. W. J. Am. Chem. Soc. 2005, 127, 6920
51. Deacon, G. B., Delbridge, E. E., and Forsyth, C. M. Angew. Chem., Int. Ed. 1999, 38, 1766
52. Evans, W. J., Zucchi, G., and Ziller, J. W. J. Am. Chem. Soc. 2003, 125, 10
53. Evans, W. J., Allen, N. T., and Ziller, J. W. Angew. Chem., Int. Ed. 2002, 41, 359
54. Evans, W. J., Allen, N. T., and Ziller, J. W. J. Am. Chem. Soc. 2001, 123, 7927
55. Shannon, R. D. Acta Crystallogr. 1976, A32, 751
56. Reed, A. E., Weinstock, R. B., and Weinhold, F. J. Chem. Phys. 1985, 83, 735
57. Csaszar, P. and Pulay, P. J. Mol. Struct. 1984, 114, 31
58. Dolg, M., Stoll, H., and Prebys, E. J. Mol. Struct. 1991, 235, 67
59. Evans, W. J., Allen, N. T., and Ziller, J. W. J. Am. Chem. Soc. 2000, 122, 11749
60. Morss, L. R. Chem. Rev. 1976, 76, 827
61. Arnold, P. L. and Liddle, S. T. Organometallics 2006, 25, 1485
62. Korobkov, I., Gorelsky, S., and Gambarotta, S. J. Am. Chem. Soc. 2009, 131, 10406
63. Ortiz, J. V. and Hoffmann, R. Inorg. Chem. 1985, 24, 2095