Development and validation of an integrated computational approach for the modeling of cw-ESR spectra of free radicals in solution: p-(methylthio)phenyl nitronylnitroxide in toluene as a case study

Journal of the American Chemical Society

Volumn 128, Issue 49, 2006, Pages 15865-15873

  Barone, Vincenzo ^a   Brustolon, Marina ^b   Cimino, Paola ^a,c   Polimeno, Antonino ^b   Zerbetto, Mirco ^b   Zoleo, Alfonso ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF PADOVA   (Italy)

^c UNIVERSITY OF SALERNO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; FREE RADICALS; HAMILTONIANS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; TENSORS; TOLUENE;

INTEGRATED COMPUTATIONAL APPROACH; NITRONYLNITROXIDES; P-(METHYLTHIO)PHENYL NITRONYLNITROXIDE (MTPNN); SPIN HAMILTONIAN;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

4 (METHYLTHIO)PHENYLNITRONYL NITROXIDE; FREE RADICAL; TOLUENE;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; DIFFUSION COEFFICIENT; ELECTRON NUCLEAR DOUBLE RESONANCE; ELECTRON SPIN RESONANCE; HYDRODYNAMICS; QUANTUM MECHANICS; TEMPERATURE; THERMODYNAMICS;

EID: 33845401649     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja065475q     Document Type: Article

References (70)

1. (a) Barone, V. J. Chem. Phys. 1994, 101, 6834.
2. (b) Barone, V. J. Chem. Phys. 1994, 101, 10666.
3. (c) Barone, V. Theor. Chem. Acc. 1995, 91, 113.
4. (d) Barone, V. In Advances in Density Functional Theory, part I; Chong, D. P., Ed.: World Science Publishing Co.: Singapore, 1995; Vol. 287.
5. (e) Improta, R.; Barone, V. Chem. Rev. 2004, 104, 1231.
6. (a) Feller, D.; Davidson, E. R. J. Chem. Phys. 1988, 88, 5770.
7. (b) Engels, B.; Eriksson, L. A.; Lunell, S. Advances in Quantum Chemistry; Academic Press: San Diego, 1996: Vol. 27, p 297.
8. (c) Perera, S. A.; Salemi, L. M.; Bartlett, R. J. J. Chem. Phys. 1997, 106, 4061.
9. (d) Al Derzi, A. R.; Fan, S.; Bartlett, R. J. J. Phys. Chem. A 2003, 107, 6656.
10. (a) McConnell, H. M. J. Phys. Chem. 1963, 39, 1910.
11. (b) McConnell, H. M. Proc. R. A. Welch Found. Conf. Chem. Res. 1967, 11, 144.
12. (a) Stone, A. J. Proc. R. Soc. London. Ser. A 1963, 271, 424.
13. (b) Stone, A. J. Mol. Phys. 1964, 6, 311.
14. Adamo, C.; Barone, V.; Subra, R. Theor. Chem. Acc. 2000, 104, 207.
15. (a) Neese, F. J. Chem. Phys. 2001, 115, 11080.
16. (b) Ditchfield, R. Mol. Phys. 1974, 27, 789.
17. (c) Cheesman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1998, 104, 5497.
18. Malkina, O. L.; Vaara, J.; Schimmelpfenning, J. B.; Munzarova, M. L.; Malkin, V. G.; Kaupp, M. J. J. Am. Chem. Soc. 2000, 122, 9206.
19. Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfenning, G.; Malkin, V. G. J. Comput. Chem. 2002, 23, 794.
20. Ciofini, I.; Adamo, C.; Barone, V. J. Chem. Phys. 2004, 121, 6710.
21. (a) Barone, V.; Subra, R. J. Chem. Phys. 1996, 104, 2630.
22. (b) Jolibois, F.; Cadet, A.; Grand, R.; Subra, R.; Barone, V.; Rega, N. J. Am. Chem. Soc. 1998, 120, 1864.
23. (c) Barone, V.; Carbonniere, P.; Pouchan, C. J. Chem. Phys. 2005, 122, 224308.
24. (a) Nillson, J. A.; Eriksson, L. A.; Laaksonen, A. Mol. Phys. 2001, 99, 247.
25. (b) Nonella, M.; Mathias, G.; Tavan, P. J. Phys. Chem. A 2003, 107, 8638.
26. (c) Asher, J. R.; Doltsinis, N. L.; Kaupp, M. J. Magn. Reson. Chem. 2005, 43, S237.
27. (a) Pavone, M.; Benzi, C.; De Angelis, F.; Barone, V. Chem. Phys. Lett. 2004, 395, 120.
28. (b) Pavone, M.; Cimino, P.; De Angelis, F.; Barone, V. J. Am. Chem. Soc. 2006, 128, 4338.
29. (c) Pavone, M.; Sillampa, A.; Cimino, P.; Crescenzi, O.; Barone, V. J. Phys. Chem. B 2006, 110, 16189.
30. Slichter, C. P. Principles of Magnetic Resonance; Harper & Row: New York, 1963.
31. Moro, G.; Freed, J. H. In Large-Scale Eigenvalue Problems; Cullum, J., Willoughby, R., Eds.; Mathematical Studies Series, Vol. 127; Elsevier: New York, 1986.
32. Schneider, D. J.; Freed, J. H. Adv. Chem. Phys. 1989, 73, 487.
33. Osiecki, J. H.; Ullman, E. F. J. Am. Chem. Soc. 1968, 90, 1078.
34. (a) Awaga, K.; Inabe, T.; Okayama, T.; Maruyama, Y. Mol. Cryst. Liq. Cryst. 1993, 232, 79.
35. (b) Caneschi, A.; Chiesi, P.; David, L.; Ferraro, F.; Gatteschi, D.; Sessoli, R. Inorg. Chem. 1993, 32, 1445.
36. (c) Caneschi, A.; Ferraro, F.; Gatteschi, D.; Le Lirzin, A.; Novak, M.; Rentschler, E.; Sessoli, R. Adv. Mater. 1995, 7, 476.
37. (d) Gorini, L.; Caneschi, A.; Menichetti, S. Synlett 2006, 6, 948.
38. (e) Caneschi, A.; David, L.; Ferraro, F.; Gatteschi, D.; Fabretti, A. C. Inorg. Chim. Acta 1995, 235, 159.
39. Pillet, S.; Souhassou, M.; Pontillon, Y.; Caneschi, A.; Gatteschi, D.; Lecomte, C. New J. Chem. 2001, 25, 131.
40. Borbat, P. P.; Costa-Filho A. J.; Earle; K. A.; Moscicki, J. K.; Freed, J. H. Science 2001, 291, 266.
41. Meirovitch, E.; Igner, D.; Igner, D.; Moro, G.; Freed, J. H. J. Chem. Phys. 1982, 77, 3915.
42. (a) Polimeno, A.; Freed, J. H. J. Phys. Chem. 1995, 99, 10995.
43. (b) Polimeno, A.; Freed, J. H. Adv. Chem. Phys. 1993, 83, 89.
44. Liang, Z.; Lou, Y.; Freed, J. H.; Columbus, L.; Hubbell, W. L. J. Phys. Chem. B 2004, 108, 17649.
45. (a) Luckhurst, G. R. In Spin Labeling, Theory and Applications; Berliner. L. J., Ed.: Academic Press: New York. 1976; pp 133-181.
46. (b) Meier, P.; Blume, A.; Ohmes, E.; Neugebauer, F. A.; Kothe, G. Biochemistry 1982, 21, 526.
47. (c) Möbius, K.; Savitsky, A.; Wegener, Ch.; Plato, M.; Fuchs, M.; Schnegg, A.; Dubinskii, A. A.; Grigor'ev, I. A.; Kühn, M.; Duché, D.; Zimmermann, H.; Steinhoff H.-J. Magn. Reson. Chem. 2005, 43, S4-S19.
48. Barone V.; Polimeno, A. Phys. Chem. Chem. Phys. 2006, 8, 4609.
49. Barone V.; Polimeno, A. Manuscript in preparation.
50. (a) Favro, L. D. Phys. Rev. 1960, 119, 53.
51. (b) P. S. Hubbard Phys. Rev. 1972, A6, 2421.
52. (c) Fixman, M.; Rider, K. J. Chem. Phys. 1969, 51, 2429.
53. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. 1992, 96, 10768.
54. Fermi, E. Z. Phys. 1930, 60, 320.
55. Frosch, R. A.; Foley, H. M. Phys. Rev. 1952, 88, 1337.
56. Frisch, M. J.; et al. Gaussian03, Revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
57. Adamo, C.; Barone, V. J. Chem. Phys., 1999, 10, 6158.
58. Franci, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M.-H.; DeFree, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
59. (a) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
60. (b) Scalmani, G.; Barone, V.; Kudin, K. N.; Pomelli, C. S.; Scuseria, G. E.; Frisch, M. J. Theor. Chem. Acc. 2004, 111, 90.
61. (c) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
62. (a) Barone, V. Chem. Phys. Lett. 1996, 262, 201.
63. (b) Rega, N.; Cossi, M.; Barone, V. J. Chem. Phys. 1996, 105, 11060.
64. (c) Tedeschi, A. M.; D'Errico, G.; Busi, E.; Basosi, R.; Barone, V. Phys. Chem. Chem. Phys. 2002, 4, 2180.
65. (a) di Matteo A.; Adamo, C.; Cossi, M.; Rey, P.; Barone, V. Chem. Phys. Lett. 1999, 310, 159.
66. (b) Adamo, C.; di Matteo, A.; Rey, P.; Barone, V. J. Phys. Chem. A 1999, 103, 3481.
67. (a) Moro, G. Chem. Phys. 1987, 118, 167.
68. (b) Moro, G. Chem. Phys. 1987, 118, 181.
69. Assael, M. J.; Dalaouti, N. K.; Dymond, J. H. Int. J. Thermophys. 2000, 21, 291.
70. (b) Barlow, A. J.; Lamb, J.; Matheson, A. J. Proc. R. Soc. London, Ser. A 1966, 292, 322.