Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]- and [Mn(C5(CH3)5)2]+[TCNQ]-

Polyhedron

Volumn 26, Issue 9-11, 2007, Pages 2135-2141

  Koizumi, Kenichi ^a   Shoji, Mitsuo ^a   Kitagawa, Yasutaka ^a   Takeda, Ryo ^a   Yamanaka, Shusuke ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Broken symmetry method; Ferromagnetic complex; Hybrid DFT; Kanamori Goodenough rule; McConnell mechanism

Indexed keywords

CHARGE TRANSFER; FERROMAGNETIC MATERIALS; X RAY CRYSTALLOGRAPHY;

BROKEN SYMMETRY; BROKEN-SYMMETRY METHOD; EFFECTIVE EXCHANGE INTEGRALS; FERROMAGNETIC COMPLEX; FERROMAGNETICS; HYBRID DFT; KANAMORI-GOODENOUGH RULE; MCCONNELL MECHANISM; SYMMETRY METHOD; THEORETICAL STUDY;

FERROMAGNETISM;

EID: 34249707399     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2006.10.039     Document Type: Article

References (32)

1. In: Itoh K., and Kinoshita M. (Eds). Molecular Magnetism (2000), Kodansha Gordon and Breach Science Publishers
2. Miller J.S., Calabrese J.C., Rommelmann H., Chittipeddi S.R., Zhang J.H., Reiff W.M., and Epstein A.J. J. Am. Chem. Soc. 109 (1987) 769
3. Kollmar C., Couty M., and Kahn O. J. Am. Chem. Soc 113 (1991) 7994
4. McConnell H.M., and Welch Robert.A. Proc. Found. Conf. Chem. Res 11 (1967) 144
5. Breslow R. Pure Appl. Chem 54 (1982) 927
6. McConnell H.M. J. Chem. Phys 39 (1963) 1910
7. Broderick W.E., Thompson A., Day E.P., and Hoffman B.M. Science 249 (1990) 401
8. Broderick W.E., and Hoffman B.M. J. Am. Chem. Soc 113 (1991) 6334
9. Yee G.T., Manriquez J.M., Dixon D.A., McLean R.S., Groski D.M., Flippen R.B., Narayan K.S., Epstein A.J., and Miller J.S. Adv. Mater 3 (1991) 309
10. Miller J.S., Mclean R.S., Vazquez C., Calabrese J.C., Zuo F., and Epstein A.J. J. Matter Chem. 3 (1993) 215
11. Tchougreeff A.L., and Misurkin I.A. Phys. Rev. B 46 (1992) 5357
12. Tchougreeff A.L. J. Chem. Phys. 96 (1992) 6026
13. Kollmar C., and Kahn O. Acc. Chem. Res. 26 (1993) 259
14. Yamaguchi K., Okumura M., Kawamura T., Noro T., and Nakasuji K. Mol. Cryst. Liq. Cryst. 218 (1992) 229
15. K. Koizumi, M. Takenaka, M. Shoji, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, To be published.
16. Koizumi K., Shoji M., Kitagawa Y., Taniguchi T., Kawakami T., Okumura M., and Yamaguchi K. Polyhedron 24 (2005) 2720
17. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press
18. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
19. Koch W., and Holthausen M.C. A Chemist's Guide to Density Functional Theory (2001), Willy-VCH
20. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
21. Lee C., Wang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
22. Becke A.D. J. Chem. Phys. 98 (1993) 5648
23. Kitagawa Y., Soda T., Shigeta Y., Yamanaka S., Yoshioka Y., and Yamaguchi K. Int. J. Quant. Chem. 84 (2001) 592
24. Kitagawa Y., Kawakami T., and Yamaguchi K. Mol. Phys. 100 (2002) 1829
25. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gompert R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., and Pople J.A. gaussian 98 (1998), Gaussian, Inc., Pittsburgh, PA
26. Tatewaki H., and Huzinaga S. J. Chem. Phys. 71 (1979) 4339
27. Yamaguchi K., Okumura M., Takeda K., and Yamanaka S. Int. J. Quant. Chem. 27 (1993) 501
28. Zhou P., Makivic M., Zuo F., Zane S., Miller J.S., and Epstein A.J. Phys. Rev. B 49 (1994) 4364
29. Kanamori J. J. Phys. Chem. Solids 10 (1959) 87
30. Goodenough J.B. J. Phys. Chem. Solids 6 (1958) 287
31. Kawakami T., Yamanaka S., Mori W., Yamaguchi K., Kajiwara A., and Kamachi M. Chem. Phys. Lett. 235 (1995) 414
32. Yamaguchi K., and Fueno T. Chem. Phys. Lett. 159 (1989) 465