EPR, ENDOR, and electronic structure studies of the Jahn-Teller distortion in an FeV nitride

Journal of the American Chemical Society

Volumn 136, Issue 35, 2014, Pages 12323-12336

  Cutsail Iii, George E ^a   Stein, Benjamin W ^b   Subedi, Deepak ^c   Smith, Jeremy M ^c,d   Kirk, Martin L ^b   Hoffman, Brian M ^c  

^a NORTHWESTERN UNIVERSITY   (United States)

^b UNIVERSITY OF NEW MEXICO   (United States)

^c NEW MEXICO STATE UNIVERSITY   (United States)

^d INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IRON DERIVATIVE;

CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ELECTRON SPIN RESONANCE; PROCEDURES;

ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONS; IRON COMPOUNDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 84906879112     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja505403j     Document Type: Article

References (52)

1. Hoffman, B. M.; Lukoyanov, D.; Yang, Z.-Y.; Dean, D. R.; Seefeldt, L. Chem. Rev. 2014, 114, 4041
2. Seefeldt, L. C.; Hoffman, B. M.; Dean, D. R. Annu. Rev. Biochem. 2009, 78, 701
3. Holland, P. L. Can. J. Chem. 2005, 83, 296
4. Hazari, N. Chem. Soc. Rev. 2010, 39, 4044
5. Yandulov, D. V.; Schrock, R. R. Science 2003, 301, 76
6. Chatt, J.; Pearman, A. J.; Richards, R. L. J. Chem. Soc., Dalton Trans. 1977, 1852
7. Ertl, G. Angew. Chem., lnt. Ed. Engl. 1990, 29, 1219
8. Anderson, J. S.; Rittle, J.; Peters, J. C. Nature 2013, 501, 84
9. Scepaniak, J. J.; Vogel, C. S.; Khusniyarov, M. M.; Heinemann, F. W.; Meyer, K.; Smith, J. M. Science 2011, 331, 1049
10. Petrenko, T.; DeBeer George, S.; Aliaga-Alcalde, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K.; Neese, F. J. Am. Chem. Soc. 2007, 129, 11053
11. Wagner, W. D.; Nakamoto, K. J. Am. Chem. Soc. 1989, 111, 1590
12. Betley, T. A.; Peters, J. C. J. Am. Chem. Soc. 2004, 126, 6252
13. Hendrich, M. P.; Gunderson, W.; Behan, R. K.; Green, M. T.; Mehn, M. P.; Betley, T. A.; Lu, C. C.; Peters, J. C. Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 17107
14. Vogel, C.; Heinemann, F. W.; Sutter, J.; Anthon, C.; Meyer, K. Angew. Chem., Int. Ed 2008, 47, 2681
15. Scepaniak, J. J.; Fulton, M. D.; Bontchev, R. P.; Duesler, E. N.; Kirk, M. L.; Smith, J. M. J. Am. Chem. Soc. 2008, 130, 10515
16. Scepaniak, J. J.; Young, J. A.; Bontchev, R. P.; Smith, J. M. Angew. Chem. 2009, 121, 3204
17. Smith, J. M.; Subedi, D. Dalton Trans 2012, 41, 1423
18. Kinney, R. A.; McNaughton, R. L.; Chin, J. M.; Schrock, R. R.; Hoffman, B. M. Inorg. Chem. 2011, 50, 418
19. McNaughton, R. L.; Roemelt, M.; Chin, J. M.; Schrock, R. R.; Neese, F.; Hoffman, B. M. J. Am. Chem. Soc. 2010, 132, 8645
20. Smith, J. Comments Inorg. Chem. 2008, 29, 189
21. Werst, M. M.; Davoust, C. E.; Hoffman, B. M. J. Am. Chem. Soc. 1991, 113, 1533
22. Davoust, C. E.; Doan, P. E.; Hoffman, B. M. J. Magn. Reson. 1996, 119, 38
23. Zipse, H.; Artin, E.; Wnuk, S.; Lohman, G. J. S.; Martino, D.; Griffin, R. G.; Kacprzak, S.; Kaupp, M.; Hoffman, B.; Bennati, M.; Stubbe, J.; Lees, N. J. Am. Chem. Soc. 2009, 131, 200
24. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: Oxford, U.K., 2001.
25. Epel, B.; Gromov, I.; Stoll, S.; Schweiger, A.; Goldfarb, D. Concepts Magn. Reson., Part B 2005, 26B, 36
26. Hoffman, B. M. Acc. Chem. Res. 1991, 24, 164
27. Doan, P. E. In Paramagnetic Resonance of Metallobiomolecules; Telser, J., Ed.; American Chemical Society: Washington, D.C., 2003; p 55.
28. Hoffman, B. M.; Gurbiel, R. J.; Werst, M. M.; Sivaraja, M. In Advanced EPR. Applications in Biology and Biochemistry; Hoff, A. J., Ed.; Elsevier: Amsterdam, 1989; p 541.
29. DeRose, V. J.; Hoffman, B. M. In Methods in Enzymology; Sauer, K., Ed.; Academic Press: New York, 1995; Vol. 246, p 554.
30. Stoll, S.; Schweiger, A. J. Magn. Reson. 2006, 178, 42
31. Doan, P. E. J. Magn. Reson. 2011, 208, 76
32. Doan, P. E.; Telser, J.; Barney, B. M.; Igarashi, R. Y.; Dean, D. R.; Seefeldt, L. C.; Hoffman, B. M. J. Am. Chem. Soc. 2011, 133, 17329
33. Cutsail, G. E., III; Doan, P. E.; Hoffman, B. M.; Meyer, J.; Telser, J. JBIC: J. Biol. Inorg. Chem. 2012, 17, 1137
34. ADF2012; SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
35. Neese, F. J. Chem. Phys. 2005, 122, 034107/1
36. Gaffney, B. J.; Su, C.; Oliw, E. H. App. Magn. Reson. 2001, 21, 413
37. Flygare, W. H. Molecular Structure and Dynamics; Prentice-Hall, Inc.: Englewood Cliffs, NJ, 1978.
38. Neese, F. J. Chem. Phys. 2001, 115, 11080
39. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
40. Neese, F. Wires Comput. Mol. Sci. 2012, 2, 73
41. Kossmann, S.; Kirchner, B.; Neese, F. Mol. Phys. 2007, 105, 2049
42. Neese, F. Chem. Phys. Lett. 2003, 380, 721
43. Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. Coord. Chem. Rev. 2007, 251, 288
44. Neese, F. Magn. Reson. Chem. 2004, 42, S187
45. Englman, R. Jahn-Teller Effect in Molecules and Crystals. (Monographs in Chemical Physics Series); Wiley & Sons, Ltd.: Hoboken, NJ, 1972.
46. Bersuker, I. B. The Jahn-Teller Effect; First ed.; Cambridge University Press: Cambridge, 2006.
47. McNaughton, R. L.; Chin, J. M.; Weare, W. W.; Schrock, R. R.; Hoffman, B. M. J. Am. Chem. Soc. 2007, 129, 3480
48. McGarvey, B. R.; Telser, J. Inorg. Chem. 2012, 51, 6000
49. Weil, J. A.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance: Elementary Theory and Practical Applications; John Wiley & Sons, Inc: New York, 1994.
50. Lucken, E. A. C. Nuclear Quadrupole Coupling Constants; Academic Press: New York, 1969.
51. Manikandan, P.; Choi, E.-Y.; Hille, R.; Hoffman, B. M. J. Am. Chem. Soc. 2001, 123, 2658
52. Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfennig, B.; Malkin, V. G. J. Comput. Chem. 2002, 23, 794