This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
(a) P. Turek, K. Nozawa, D. Shiomi, K. Awaga, T. Inabe, Y. Maruyama, and M. Kinoshita, Chem. Phys. Lett. 180, 327, 1991. (b) M. Tamura, Y. Nakazawa, D. Shiomi, K. Nozawa, Y. Hosokoshi, M. Ishikawa, M. Takahashi, and M. Kinoshita, Chem. Phys. Lett. 186, 401, 1991.
R.L. Carlin, Magnetochemistry, Springer, Berlin, 1986.
M. Kinoshita, Jpn. J. Appl. Phys. 33, 5718, 1994; M. Kinoshita, Handbook of Organic Conductive Molecules and Polymers Vol. 1, Nalwa H.S. (ed.), Wiley, New York, 15, 1997. 4. (a) P.-M. Allemand, K.C. Khemani, A. Koch, F. Wudl, K. Holczer, S. Donovan, G. Gr üner, J.D. Thompson, Science 253, 301, 1991. (b) T.L. Makarova, B. Sundqvist, R. H öhne, P. Esquinazi, Y. Kopelevich, P. Scharff, V.A. Davydov, L.S. Kashevarova, A.V. Rakhnmanina, Nature 413, 716, 2001.
S. Ferlay, T. Mallah, R. Ouahes, P. Veillet, and M. Verdaguer, Nature 378, 701, 1995.
J.S. Miller, J.C. Callabrese, H. Rommelmann, S.R. Chittipedi, J.H. Zhang, W.M. Reiff, A.J. Epstein, J. Am. Chem. Soc. 109, 769, 1987.
M. Deumal, M. Bearpark, J.J. Novoa, M.A. Robb, J. Phys. Chem. A 106, 1299, 2002.
Y. Hosokoshi, M. Tamura, K. Nozawa, S. Suzuki, M. Kinoshita, H. Sawa, and R. Kato, Synthetic Met. 71,1795,1995.
Refcodes are the unique codenames given by the Cambridge Crystallographic Database (CCSD) to each crystal present in it. See for instance: (a) F.H. Allen, J.E. Davies, J.J. Galloy, O. Johnson, O. Ken-nard, C.F. Macrae, and D.G. Watson, J. Chem. Inf. Comput. Sci. 31, 204, 1991; (b) F.H. Allen, O. Kennard, Chem. Des. Automation News 8, 31, 1993.
.(a) O. Kahn, Molecular Magnetism, VCH, New York, 1993. (b) P.J. Hay, J.C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 97, 4884, 1975.
M. Deumal, P. Lafuente, F. Mota, and J.J. Novoa, Synth. Met. 122, 477, 2001.
J.J. Novoa, P. Lafuente, R.E. Del Sesto, and J.S. Miller, Angew. Chem. Internat. Ed. 40, 2540, 2001.
The McConnell-I magneto-structural correlation was an empirical suggestion proposed in: H.M. McConnell, J. Chem. Phys. 39, 1910, 1963.
The McConnell-II magneto-structural correlation was proposed a few years after the McConnell-I proposal in: H.M. McConnell, Proc. R.A. Welch Found. Conf. Chem. Res. 11, 144, 1967.
The McConnell-I proposal was found to lack of a rigorous derivation from a general Heisenberg Hamiltonian and to give results that were correct due to error compensation associated to the high symmetry of the systems where it was calibrated; see: M. Deumal, J.J. Novoa, M.J. Bearpark, P. Celani, M. Olivucci, and M.A. Robb, J. Phys. Chem. A 102, 8404, 1998.
The McConnell-II proposal was found to fail in some well known examples; see: C. Kollmar and O. Kahn, Acc. Chem. Res. 26, 259, 1993.
(a) M. Deumal, J. Cirujeda, J. Veciana, and J. J. Novoa, Adv. Mater. 10, 1461, 1998; (b) M. Deumal, J. Cirujeda, J. Veciana, and J.J. Novoa, Chem. Eur. J. 5, 1631, 1999.
(a) V. Barone, A. Bencini, and A. diMatteo, J. Am. Chem. Soc. 119, 10831, 1997; (b) J. Cano, P. Alemany, S. Alvarez, M. Verdaguer, and E. Ruiz, Chem. Eur. J. 4, 476, 1998. (c) I.P.R. Moreira, F. Illas, C.J. Calzado, J. F. Sanz, J.-P. Malrieu, N. Ben Amor, and D. Maynau, Phys. Rev. B 59, R 6593, 1999.(d) M. Mitani, H. Mori, Y. Takano, D. Yamaki, Y. Yoshioka, and K. Yama-guchi, J. Chem. Phys. 113, 4035, 2000. (e) C. Blanchet-Boiteux, J.M. Mouesca, J. Phys. Chem. A 104, 2091, 2000. (f) A. Rodriguez-Fortea, P. Alemany, S. Alvarez, and E. Ruiz, Chem. Eur. J. 7, 627, 2001.
.(a) M. Deumal, M.A. Robb, and J.J. Novoa, Polyhedron22,1935,2003;(b) M. Deumal, M.J. Bearpark, M.A. Robb, Y. Pontillon, and J.J. Novoa, Chem. Eur. J.10,6422,2004;(c) M. Deumal, J. Ribas-Ari ño, M.A. Robb, J. Ribas, and J.J. Novoa, Molecules 9, 757, 2004; (d) M. Deumal, M.A. Robb, and J.J. Novoa, Polyhedron 24, 2368, 2005; (e) M. Deumal, G. Giorgi, M.A. Robb, M. M. Turnbull, C.P. Landee, and J.J. Novoa, Eur. J. Inorg. Chem. 4697, 2005.
M. Deumal, J. Cirujeda, J. Veciana, M. Kinoshita, Y. Hosokoshi, and J.J. Novoa, Chem. Phys. Lett. 265,190,1997.
C. Herring, Direct exchange between well-separated atoms, in Magnetism Vol. IIB, p. 5, G.T. Rado, H. Shul (eds.) Academic Press, New York, 1966.
Measured as the shortest O···O distance between the ONCNO groups. The threshold distance comes from increasing by 1.0A˚ the largest ONCNO···ONCNO distance, for which a non-negligible com-puted magnetic JAB interaction was found in another nitronyl nitroxide radical (KAXHAS).
(a) L. Noodlemann, J. Chem. Phys. 74, 5737, 1981. (b) L. Noodlemann, E.R. Davidson, Chem. Phys. 109, 131, 1986. (c) R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Mole-cules, Oxford University Press, New York, 1989; (d) L. Noodlemann, D.A. Case, Adv. Inorg. Chem. 38, 423,1992; (e) L. Noodlemann, C.Y. Peng, D.A. Case, and J.M. Mouesca, Coord. Chem. Rev. 144, 199, 1995. (f) E. Ruiz, P. Alemany, S. Alvarez, and J. Cano, J. Am. Chem. Soc. 119, 1297, 1997.(g) R. Caballol, O. Castell, F. Illas, I.D.R. Moreira, and J.-P. Malrieu, J. Chem. Phys. A 101, 7860,1997.(h) Ref. [8d]. (i) H. Nagao, M. Nishino, Y. Shigeta, T. Soda, Y. Kitagawa, T. Onishi, Y. Yoshioka, and K. Yamaguchi, Coord. Chem. Rev. 198, 265, 2000. (j) J.-M. Mouesca, J. Chem. Phys. 113, 10505, 2000. (k) F. Illas, I.D.R. Moreira, C. de Graaf, and V. Barone, Theor. Chem. Acc. 104,265,2000.
(a) A.D. Becke, Phys. Rev. A 38, 3098, 1988. (b) C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785,1988.(c) A.D. Becke, J. Chem. Phys. 98, 5648, 1993.
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, Gaussian 98, Gaussian, Pittsburgh, PA, 1999.
J.-P. Malrieu and N. Guih éry, Phys. Rev. B 63, 5110, 2001. These authors formulate a renormalization-group procedure where the renormalized Hamiltonian is defined as a Bloch effective Hamiltonian. This procedure is based on the real-space renormalization-group (RSRG) method: (a) K. G. Wilson, Rev. Mod. Phys. 47, 773, 1975. (b) S.R. White and R.M. Noack, Phys. Rev. Lett. 68, 3487, 1992.
10-15% systematic error compared to FCI, DDCI (J.J. Novoa, and R. Caballol, unpublished results).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2007 Springer
About this paper
Cite this paper
Deumal, M., Robb, M.A., Novoa, J.J. (2007). Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol. In: Lahmar, S., Maruani, J., Wilson, S., Delgado-Barrio, G. (eds) Topics in the Theory Of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5460-0_14
Download citation
DOI: https://doi.org/10.1007/978-1-4020-5460-0_14
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-5459-4
Online ISBN: 978-1-4020-5460-0
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)