Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler

Journal of Physical Chemistry A

Volumn 109, Issue 19, 2005, Pages 4213-4215

  Vyas, Shubham ^a   Ali, Md Ehesan ^a   Hossain, Ekram ^a   Patwardhan, Sameer ^a   Datta, Sambhu N ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; CONTAMINATION; CRYSTALLOGRAPHY; DERIVATIVES; GROUND STATE; HYDROGEN BONDS; MOLECULAR DYNAMICS; NITROGEN OXIDES; QUANTUM THEORY;

ANTIFERROMAGNETIC COUPLING; BROKEN SYMMETRY (BS); OLEFINIC BOND; SPIN ISOSURFACES;

ETHYLENE;

EID: 19944377206     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0510286     Document Type: Article

References (45)

1. (a) Kahn, O. Molecular Magnetism; VCH: New York, 1993.
2. (b) Goodenough J. B. Magnetism and the Chemical Bond; Interscience: New York, 1963.
3. Coronado, E.; Delhaè, P.; Gatteschi, D.; Miller, J. S. Molecular Magnetism: From Molecular Assemblies to the Devices; Nato ASI Series E, Applied Sciences; Kluwer Academic Publisher: Dordrecht, The Netherlands, 1996; Vol. 321.
4. Benelli, C.; Gatteschi, D. Chem. Rev. 2002, 102, 2369.
5. (a) Tamura, M.; Nakazawa, Y.; Shiomi, D.; Nozawa, K.; Hosokoshi, Y.; Ishikawa, M.; Takahashi, M.; Kinoshita, M. Chem. Phys. Lett. 1991, 186, 401.
6. (b) Nakazawa, Y.; Tamura, M.; Shirakawa, N.; Shiomi, D.; Takahashi, M.; Kinoshita, M.; Ishikawa, M. Phys. Rev. B 1992, 46, 8906.
7. (a) Takui, T.; Sato, K.; Shiomi, D.; Ito, K.; Nishizawa, M.; Itoh, K. Synth. Met. 1999, 103, 2271.
8. (b) Romero, F. M.; Ziessel, R.; Bonnet, M.; Pontillon, Y.; Ressouche, E.; Schweizer, J.; Delley, B.; Grand, A.; Paulsen, C. J. Am. Chem. Soc. 2000, 122, 1298.
9. Wautelet, P.; Catala, L.; Bieber, A; Turek, P.; André, J.-J. Polyhedron 2001, 20, 1571.
10. Nagashima, H.; Irisawa, M.; Yoshioka, N.; Inoue, H. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A 2002, 376, 371.
11. (e) Rajadurai, C.; Ivanova, A.; Enkelmann, V.; Baumgarten, M. J. Org. Chem. 2003, 68, 9907.
12. (f) Wautelet, P.; Le Moigne, J.; Videva, V.; Turek, P. J. Org. Chem. 2003, 68, 8025.
13. (g) Deumal, M.; Robb, M. A.; Novoa, J. J. Polyhedron 2003, 22 (14-17), 1935.
14. Barone, V.; Bencini, A.; Matteo, A. di J. Am. Chem. Soc. 1997, 119, 10831.
15. (a) Alies, F.; Luneau, D.; Laugier, J.; Rey, P. J. Phys. Chem. 1993, 97, 2922.
16. (b) Caneschi, A.; Chiesi, P.; David, L.; Ferraro, F.; Gatteschi, D.; Sessoli, R. Inorg. Chem. 1993, 32, 1445.
17. Castell, O.; Caballol, R.; Subra, R.; Grand, A. J. Phys. Chem. 1995, 99, 154.
18. Matsuda, K.; Matsu, M.; Irie, M. J. Org. Chem. 2001, 66, 8799.
19. Ziessel, R.; Stroh, C.; Heise, H.; Köhler, F. K.; Turek, P.; Claiser, N.; Souhassou, M.; Lecomte, C. J. Am. Chem. Soc. 2004, 126, 12604.
20. (a) Ciofini, I.; Daul, C. A. Coord. Chem. Rev. 2003, 238-239, 187.
21. (b) Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 2728.
22. Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 3985.
23. Ginsberg, A. P. J. Am. Chem. Soc. 1980, 102, 111.
24. (a) Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
25. (b) Noodleman, L.; Baerends, E. J. J. Am. Chem. Soc. 1984, 106, 2316.
26. Noodleman, L.; Peng, C. Y.; Case, D. A.; Mouesca, J.-M. Coord. Chem. Rev. 1995, 144, 199.
27. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131.
28. (a) Bencini, A.; Totti, F.; Daul, C. A.; Doclo, K.; Fantucci, P.; Barone V. Inorg. Chem. 1997, 36, 5022.
29. (b) Ruiz, E.; Alemany, P.; Alvarez, S.; Cano, J. J. Am. Chem. Soc. 1997, 119, 1297.
30. (c) Illas, F.; Moreira, I. de P. R.; de Graaf, C.; Barone, V. J. Phys. Chem. 1997, 101, 1526.
31. (d) Llidós, A.; Jean, Y. Chem. Phys. Lett. 1998, 287, 243.
32. (e) Demachy, I.; Llidós, A.; Jean, Y. Inorg. Chem. 1999, 38, 5443.
33. (f) Improta, R.; Scalmani, G.; Barone, V. Chem. Phys. Lett. 2001, 336, 349.
34. (g) Duclusaud, H.; Borshch, S. A. J. Am. Chem. Soc. 2001, 123, 2825.
35. (h) Petrie, S.; Stranger, R. Inorg. Chem. 2002, 41, 2341.
36. (a) Yamaguchi, K.; Takahara, Y.; Fueno, T.; Nasu, K. Jpn. J. Appl. Phys. 1987, 26, L1362.
37. (b) Onishi, T.; Soda, T.; Kitagawa, Y.; Takano, Y.; Daisuke, Y.; Takamizawa, S.; Yoshioka, Y. Yamaguchi, K. Mol. Cryst. Liq. Cryst. 2000, 143, 133.
38. Onishi, T.; Takano, Y.; Kitagawa, Y.; Kawakami, T.; Yoshioka, Y.; Yamaguchi, K. Polyhedron 2001, 20, 1177.
39. Frisch, M. J.; et al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
40. Gaussian 98 for Windows; Gaussian Inc.: Pittsburgh, 2002.
41. Cramer, C. J.; Smith, B. A. J. Phys. Chem. 1996, 100, 9664.
42. Nachtigall, P.; Jordan, K. D. J. Am. Chem. Soc. 1992, 114, 4743.
43. (a) Trindle, C.; Datta, S. N. Int. J. Quantum Chem. 1996, 57, 781.-Sep
44. (b) Trindle, C.; Datta, S. N.; Mallik, B. J. Am. Chem. Soc. 1997, 119, 12947.
45. HyperChem Professional Release 7.01 for Windows; Hypercube Inc., Gainesville, 2002.