DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates

Polyhedron

Volumn 28, Issue 9-10, 2009, Pages 1912-1916

  Alborés, Pablo ^a   Rentschler, Eva ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Basic carboxylate; Broken symmetry; Density functional theory; Exchange coupling; Magnetic properties

Indexed keywords

CARBOXYLATION; CHAINS; EXCHANGE COUPLING; IRON; MAGNETIC COUPLINGS; MAGNETITE;

1D CHAIN; BASIC CARBOXYLATE; BROKEN SYMMETRY; COUPLING CALCULATIONS; DENSITY-FUNCTIONAL-THEORY; DICYANAMIDE; EXCHANGE COUPLING CONSTANTS; HEISENBERG; SPIN HAMILTONIAN; TRINUCLEAR;

DENSITY FUNCTIONAL THEORY;

EID: 67349277704     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2008.10.061     Document Type: Article

References (29)

1. Miyasaka H., and Yamashita M. Dalton Trans. (2007) 399
2. Miller J.S. Dalton Trans. (2006) 2742
3. Gatteschi D., and Sessoli R. J. Magn. Magn. Mater. 272-276 (2004) 1030
4. Gatteschi D., and Sessoli R. Angew. Chem., Int. Ed. 42 (2003) 268
5. Christou G., Gatteschi D., Hendrickson D.N., and Sessoli R. MRS Bull. 25 (2000) 66
6. Gatteschi D., Sessoli R., and Villain J. Molecular Nanomagnets (2006), Oxford University Press
7. Noodleman L. J. Chem. Phys. 74 (1981) 5737
8. Noodleman L., and Baerends E.J. J. Am. Chem. Soc. 106 (1984) 2316
9. Ruiz E., Cano J., Alvarez S., and Alemany P. J. Comput. Chem. 20 (1999) 1391
10. Soda T., Kitagawa Y., Onishi T., Takano Y., Shigeta Y., Nagao H., Yoshioka Y., and Yamaguchi K. Chem. Phys. Lett. 319 (2000) 223
11. Rodriguez-Fortea A., Alemany P., Alvarez S., Ruiz E., Scuiller A., Decroix C., Marvaud V., Vaissermann J., Verdaguer M., Rosenman I., and Julve M. Inorg. Chem. 40 (2001) 5868
12. Han W.G., Lovell T., Liu T.Q., and Noodleman L. Inorg. Chem. 42 (2003) 2751
13. Loboda O., Tunell I., Minaev B., and Agren H. Chem. Phys. 312 (2005) 299
14. Chlopek K., Bothe E., Neese F., Weyhermuller T., and Wieghardt K. Inorg. Chem. 45 (2006) 6298
15. Sinnecker S., and Neese F. J. Phys. Chem. A 110 (2006) 12267
16. Chlopek K., Muresan N., Neese F., and Wieghardt K. Chem. Eur. J. 13 (2007) 8391
17. Ray K., Petrenko T., Wieghardt K., and Neese F. Dalton Trans. (2007) 1552
18. Takano Y., Taniguchi T., Isobe H., Kubo T., Morita Y., Yamamoto K., Nakasuji K., Takui T., and Yamaguchi K. J. Am. Chem. Soc. 124 (2002) 11122
19. Ruiz E., Rodriguez-Fortea A., Cano J., Alvarez S., and Alemany P. J. Comput. Chem. 24 (2003) 982
20. Bencini A., and Totti F. Int. J. Quantum Chem. 101 (2005) 819
21. Shoji M., Koizumi K., Kitagawa Y., Kawakami T., Yamanaka S., Okumura M., and Yamaguchi K. Chem. Phys. Lett. 432 (2006) 343
22. Toma L.M., Delgado F.S., Ruiz-Perez C., Carrasco R., Cano J., Lloret F., and Julve M. Dalton Trans. (2004) 2836
23. Triki S., Gomez-Garcia C.J., Ruiz E., and Sala-Pala J. Inorg. Chem. 44 (2005) 5501
24. Gillon B., Goujon A., Willemin S., Larionova J., Desplanches C., Ruiz E., Andre G., Stride J.A., and Guerin C. Inorg. Chem. 46 (2007) 1090
25. Alborés P., and Rentschler E. Inorg. Chem. 47 (2008) 7960
26. Alborés P., and Rentschler E. Eur. J. Inorg. Chem. (2008) 4004
27. M.J. Frisch et al., gaussian03, Revision D.1, Gaussian Inc., Pittsburgh PA, 2003.
28. Dai D.D., and Whangbo M.H. J. Chem. Phys. 118 (2003) 29
29. Neese F. J. Phys. Chem. Solids 65 (2004) 781