Q-Band EPR spectroscopy of photogenerated quartet state organic nitreno radicals

Journal of Physical Chemistry A

Volumn 115, Issue 19, 2011, Pages 4922-4928

  Allen, Tamara L ^a   Lahti, Paul M ^a  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EPR SPECTRA; IN-SITU; LINE SHAPE; MATRIX; Q-BAND EPR; QUARTET STATE; REACTIVE INTERMEDIATE; SPECTRAL TRANSITIONS; SUPERIOR RESOLUTION; ZERO-FIELD SPLITTINGS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 79956093128     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp201675c     Document Type: Article

References (51)

1. Reijerse, E. J. Appl. Magn. Reson. 2010, 37, 795-818
2. Feng, P. L.; Beedle, C. C.; Koo, C.; Lawrence, J.; Hill, S.; Hendrickson, D. N. Inorg. Chem. Acta 2008, 361, 3465-3480
3. Lubitz, W.; Möbius, K.; Dinse, K. P. Magn. Reson. Chem. 2005, 43, S2-S3
4. Grinberg, O. Y.; Berliner, L. J., Eds. Very High Frequency (VHF) ESR/EPR. Biological Magnetic Resonance; Kluwer-Academic-Plenum: New York, NY; 2004; Vol. 22.
5. Reidi, P. R.; Smith, G. In Electron Paramagnetic Resonance, in Specialist Periodical Reports; Royal Society of Chemistry: London, UK; 2000; Vol. 17, pp 164-204.
6. Gatteschi, D.; Pardi, L. A. High Frequency EPR Spectroscopy: Lecture Notes in Physics; Springer: New York, NY, 2002; Vol. 595, pp 454-475.
7. Lahti, P. M.; Esat, B.; Walton, R. J. Am. Chem. Soc. 1998, 120, 5122-5123
8. Lahti, P. M.; Esat, B.; Liao, Y.; Serwinski, P.; Lan, J.; Walton, R. Polyhedron 2001, 20, 1647-1652
9. Serwinski, P. R.; Esat, B.; Lahti, P. M.; Liao, Y.; Walton, R.; Lan, J. J. Org. Chem. 2004, 69, 5247-5260
10. Longuet-Higgins, H. C. J. Chem. Phys. 1950, 18, 265, 275, 283.
11. Longuet-Higgins, H. C. In Theoretical Organic Chemistry, Kekulé Symposium; Butterworth: London, 1958; p 9.
12. Ovchinnikov, A. A. Theor. Chim. Acta 1978, 47, 297
13. Klein, D. J.; Nelin, C. J.; Alexander, S.; Matsen, F. E. J. Chem. Phys. 1982, 77, 3101
14. Klein, D. J. Pure Appl. Chem. 1983, 55, 299
15. Klein, D. J.; Alexander, S. A. In Graph Theory and Topology in Chemistry; King, R. B.; Rouvray, D. H., Eds.; Elsevier: Amsterdam, The Netherlands, 1987; Vol. 51, p 404.
16. Borden, W. T.; Davidson, E. R. J. Am. Chem. Soc. 1977, 99, 4587
17. Shen, M.; Sinanoglu, O. In Graph Theory and Topology in Chemistry; King, R. B.; Rouvay, D. H., Eds.; Elsevier: Amsterdam, The Netherlands, 1987; Vol. 51, p 373.
18. Itoh, K. Pure Appl. Chem. 1978, 50, 1251
19. Wasserman, E.; Murray, R. W.; Yager, W. A.; Trozzolo, A. M.; Smolinsky, G. J. Am. Chem. Soc. 1967, 89, 5076
20. Takui, T.; Sato, K.; Shiomi, D.; Itoh, K. In Molecular Magnetism in Organic-Based Materials; Lahti, P. M., Ed.; Marcel Dekker: New York, NY, 1999; pp 197ff.
21. For summaries of dicarbene EPR zfs estimation, see summaries and references in: Koto, T.; Sato, K.; Shiomi, D.; Toyota, K.; Itoh, K.; Wasserman, E.; Takui, T. J. Phys. Chem. A 2009, 113, 9521-9526
22. Teki, Y.; Itoh, K. In Molecular Magnetism in Organic-Based Materials; Lahti, P. M., Ed.; Marcel Dekker: New York, NY, 1999; pp 241ff. For summaries of dinitrene EPR zfs estimation, see summaries and references in
23. Koto, T.; Sugisaki, K.; Sato, K.; Shiomi, D.; Toyota, K.; Itoh, K.; Wasserman, E.; Lahti, P. M.; Takui, T. Appl. Magn. Reson. 2009, 37, 703-736
24. Fukuzawa, T. A.; Sato, K.; Ichimura, A. S.; Kinoshita, T.; Takui, T.; Itoh, K.; Lahti, P. M. Mol. Cryst. Liq. Cryst., Sect. A 1996, 278, 253-260
25. Lahti, P. M. In Molecule-Based Magnetic Materials. Theory, Techniques, and Applications; Turnbull, M. M.; Sugimoto, T.; Thompson, L. K., Eds.; American Chemical Society: Washington, DC, 1996; Vol. 644, pp 218-235.
26. Lahti, P. M. In Magnetic Properties of Organic Materials; Lahti, P. M., Ed.; Marcel Dekker: New York, NY, 1999; pp 673-680.
27. Nimura, S.; Yabe, A. In Magnetic Properties of Organic Materials; Lahti, P. M., Ed.; Marcel Dekker: New York, NY, 1999; pp 127-145.
28. Wasserman, E.; Murray, R. W.; Yager, W. A.; Trozzolo, A. M.; Smolinsky, G. J. Am. Chem. Soc. 1967, 89, 5076
29. Sato, T.; Narazaki, A.; Kawaguchi, Y.; Niino, H.; Bucher, G.; Grote, D.; Wolff, J. J.; Wenk, H. H.; Sander, W. J. Am. Chem. Soc. 2004, 126, 7846-7852
30. Sato, T.; Narazaki, A.; Kawaguchi, Y.; Niino, H.; Bucher, G. Angew. Chem., Int. Ed. 2003, 42, 5206-5209
31. Oda, N.; Nakai, T.; Sato, K.; Shiomi, D.; Kozaki, M.; Okada, K.; Takui, T. Synth. Met. 2001, 121, 1840-1841
32. Chapyshev, S. V.; Walton, R.; Sanborn, J. A.; Lahti, P. M. J. Am. Chem. Soc. 2000, 122, 1580-1588
33. Chapyshev, S. V.; Neuhaus, P.; Grote, D.; Sander, W. J. Phys. Org. Chem. 2010, 23, 340-346
34. Chapyshev, S. V.; Misochko, E. Ya.; Akimov, A. V.; Dorokhov, V. G.; Neuhaus, P.; Grote, D.; Sander, W. J. Org. Chem. 2009, 74, 7238-7244
35. Chapyshev, S. V.; Grote, D.; Finke, C.; Sander, W. J. Org. Chem. 2008, 19, 7045-7051
36. Misochko, E. Y.; Akimov, A. V.; Chapyshev, S. V. J. Chem. Phys. 2008, 129, 174510
37. Sato, K., Ph. D. Dissertation, Osaka City University, Osaka, Japan (1994).
38. Teki, Y., Ph. D. Dissertation, Osaka City University, Osaka, Japan (1985).
39. Teki, Y.; Takui, T.; Yagi, H.; Itoh, K.; Iwamura, H. J. Chem. Phys. 1985, 83, 539
40. Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K. E.; Burrage, K.; Hanson, G. R. Mol. Phys. Rep. 1999, 26, 60-84
41. Hanson, G. R.; Gates, K. E.; Noble, C. J.; Mitchell, A.; Benson, S.; Griffin, M.; Burrage, K. In EPR of Free Radicals in Solids: Trends in Methods and Applications; Shiotani, M.; Lund, A., Eds.; Kluwer Press: Norwell, MA, 2003; pp 197-237.
42. Hanson, G. R.; Gates, K. E.; Noble, C. J.; Griffin, M.; Mitchell, A.; Benson, S. J. Inorg. Biochem. 2004, 98, 903-916
43. Heichel, M.; Höfer, P.; Kamlowski, A.; Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Hanson, G. R.; Eldershaw, C.; Gates, K. E.; Burrage, K. XSophe-Sophe-XeprView: Brukers Professional CW-EPR Simulation Suite Bruker Report 2000, 148, 6-9
44. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, B03 ed.; Gaussian Inc.: Pittsburgh, PA, 2003.
45. Becke, A. D. J. Chem. Phys. 1997, 107, 8554-8560
46. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
47. Dunning, T. H. J. Chem. Phys. 1971, 55, 716-723
48. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363
49. Program GAMESS, "General Atomic and Molecular Electronic Structure System", version Oct2010R1 for Intel Apple Macintosh OS X.
50. Sugisaki, K.; Toyota, K.; Sato, K.; Shiomi, D.; Kitagawa, M.; Takui, T. Phys. Chem. Chem. Phys. 2011, 13, 6939-6949
51. Itoh, K. Chem. Phys. Lett. 1967, 1, 235-238