Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges

Journal of Chemical Physics

Volumn 130, Issue 9, 2009, Pages

  Barone, Vincenzo ^a   Cacelli, Ivo ^b   Ferretti, Alessandro ^a  

^a AREA DELLA RICERCA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; BENZENE; CHEMICAL BONDS; MAGNETIC COUPLINGS; MOLECULAR ORBITALS;

ACCURATE ANALYSIS; CONFIGURATION-INTERACTION CALCULATIONS; DIRADICALS; LOCALIZATION SCHEMES; MAGNETIC INTERACTIONS; MOLECULAR SPECIES; NITRONYL NITROXIDE; NITRONYLNITROXIDE RADICALS; SIMPLIFIED MODELS;

MAGNETISM;

EID: 62249160767     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3077029     Document Type: Article

References (51)

1. G. Binasch, P. Grünberg, F. Saurenbach, and W. Zinn, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.4828 39, 4828 (1989).
2. M. N. Baibich, J. M. Broto, A. Fert, F. Nguyen Van Dau, F. Petroff, P. Eitenne, G. Creuzet, A. Friederich, and J. Chazelas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.2472 61, 2472 (1988).
3. M. A. Nielsen and I. L. Chuang, Quantum Computation and Quantum Information (Cambridge University Press, Cambridge, UK, 2000).
4. G. A. Prinz, Science SCIEAS 0036-8075 10.1126/science.282.5394.1660 282, 1660 (1998).
5. S. A. Wolf, D. D. Awschalom, R. A. Buhrman, J. M. Daughton, S. von Molnár, M. L. Roukes, A. Y. Chtchelkanova, and D. M. Treger, Science SCIEAS 0036-8075 10.1126/science.1065389 294, 1488 (2001).
6. S. Sanvito and A. R. Rocha, J. Comput. Theor. Nanosci. 3, 624 (2006).
7. C. Heiliger, P. Zahn, and I. Mertig, Mater. Today MTOUAN 1369-7021 10.1016/S1369-7021(06)71447-X 9, 46 (2006).
8. C. Felser, G. H. Fecher, and B. Balke, Angew. Chem., Int. Ed. ACIEF5 1433-7851 10.1002/anie.200601815 46, 668 (2007).
9. W. J. M. Naber, S. Faez, and W. G. van der Wiel, J. Phys. D: Appl. Phys. JPAPBE 0022-3727 10.1088/0022-3727/40/12/R01 40, R205 (2007).
10. I. d. P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b515732c 8, 1645 (2006).
11. O. Kahn, Molecular Magnetism (VCH, New York, 1993).
12. V. Barone, A. Bencini, I. Ciofini, and C. A. Daul, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp984479h 103, 4275 (1999).
13. M. E. Ali and S. N. Datta, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp057083w 110, 2776 (2006).
14. M. E. Ali, A. S. Roy, and S. N. Datta, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp073076r 111, 5523 (2007).
15. C. Adamo, V. Barone, A. Bencini, F. Totti, and I. Ciofini, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic9812306 38, 1996 (1999).
16. A. Bencini, Inorg. Chim. Acta ICHAA3 0020-1693 10.1016/j.ica.2008.03.076 361, 3820 (2008).
17. L. Noodleman and J. G. Norman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437369 70, 4903 (1979).
18. L. Noodleman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.440939 74, 5737 (1981).
19. F. Illas, I. de P. R. Moreira, J. M. Bofill, and M. Filatov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.132414 70, 132414 (2004).
20. F. Illas, I. de P. R. Moreira, J. M. Bofill, and M. Filatov, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0104-6 116, 587 (2006).
21. I. d. P. R. Moreira, R. Costa, M. Filatov, and F. Illas, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct7000057 3, 764 (2007).
22. P. de Loth, P. Cassoux, J. P. Daudey, and J. P. Malrieu, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00404a007 103, 4007 (1981).
23. J. Miralles, J. P. Daudey, and R. Caballol, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)85030-E 198, 555 (1992).
24. O. Castell, R. Caballol, R. Subra, and A. Grand, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100001a027 99, 154 (1995).
25. C. de Graaf, C. Sousa, I. d. P. R. Moreira, and F. Illas, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp013554c 105, 11371 (2001).
26. C. Angeli, C. J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guih́ry, T. Leininger, J. -P. Malrieu, D. Maynau, J. V. P. Ruitz, and M. Sparta, Mol. Phys. MOPHAM 0026-8976 10.1080/0026897031000082149 101, 1389 (2003).
27. C. J. Calzado, J. Cabrero, J. P. Malrieu, and R. Caballol, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1430740 116, 2728 (2002).
28. C. J. Calzado, J. Cabrero, J. P. Malrieu, and R. Caballol, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1446024 116, 3985 (2002).
29. N. Queralt, D. Taratiel, C. de Graaf, R. Caballol, R. Cimiraglia, and C. Angeli, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20859 29, 994 (2008).
30. V. Barone, C. Cacelli, A. Ferretti, and M. Girlanda, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2912944 128, 174303 (2008).
31. C. Trindle and S. N. Datta, Int. J. Quantum Chem. 57, 781 (1996).
32. P. J. Hay, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00850a018 97, 4884 (1975).
33. J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(93)80104-H 172, 33 (1993).
34. V. M. Garcia, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00438-A 238, 222 (1995).
35. M. Reguero, R. Caballol, J. L. Heully, and J. P. Malrieu, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01476-5 265, 621 (1997).
36. J. Pipek and P. G. Mezey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456588 90, 4916 (1989).
37. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Gaussian Inc., Pittsburgh, PA, 2003.
38. M. W. Schmidt, K. K. Baldridge, J. A. Boats, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
39. I. Cacelli and A. Ferretti, QUIOLA, a program for general changes in MOs to be used in CI calculations, 2008.
40. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1679199 58, 5745 (1973).
41. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(83)85011-3 75, 91 (1983).
42. R. Cimiraglia and M. Persico, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540080105 8, 39 (1987).
43. A. Caneschi, P. Chiesi, L. David, F. Ferraro, D. Gatteschi, and R. Sessoli, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic00060a021 32, 1445 (1993).
44. D. Shiomi, M. Tamura, H. Sawa, K. Kato, and H. Kinoshita, Synth. Met. SYMEDZ 0379-6779 10.1016/0379-6779(93)90115-D 56, 3279 (1993).
45. E. Wasserman, R. W. Murray, W. A. Yager, A. M. Trozzolo, and G. Smolinsky, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00995a066 89, 5076 (1967).
46. I. Fujita, Y. Teki, T. Takui, T. Kinoshita, K. Itoh, F. Miko, Y. Sawaki, H. Iwamura, A. Izuoka, and T. Sugawara, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00166a074 112, 4074 (1990).
47. A. Rajca, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00171a045 112, 5890 (1990).
48. P. M. Lahti and A. S. Ichimura, J. Am. Chem. Soc. 56, 3080 (1991). 0002-7863
49. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
50. C. Trindle, S. N. Datta, and B. Mallik, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9704139 119, 12947 (1997).
51. P. W. Anderson, Solid State Phys. 14, 99 (1963). 0081-1947