The microscopic basis of the intermolecular magnetism. An ab initio study on molecular crystals

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 287-296

  Deumal, M ^a   Novoa, J J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Nitronyl nitroxides; Rationalization; Through space magnetism

Indexed keywords

NITROXIDE DERIVATIVE;

ACCELERATION; CALCULATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; MAGNETISM; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; REACTION ANALYSIS;

EID: 0034647680     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00420-6     Document Type: Conference Paper

References (45)

1. E. Coronado, P. Delhaès, D. Gatteschi, J.S. Miller (Eds.), Molecular Magnetism: From Molecular Assemblies to the Devices, NATO ASI Series E, vol. 321, Kluwer Academic Publishers, Dordrecht, 1996 and references therein.
2. Kinoshita M. Jpn. J. Appl. Phys. 33:1994;5718.
3. Miller J.S., Epstein A.J. Angew. Chem., Int. Ed. Engl. 33:1994;385.
4. Kahn O. Magnetism: A Supramolecular Function. 1996;Kluwer, Dordrecht.
5. Gavezzotti A. Acc. Chem. Res. 27:1994;309.
6. Bernstein J. J. Phys. D: Appl. Phys. 26:1993;B66.
7. Dunitz J.D., Bernstein J. Acc. Chem. Res. 28:1995;193.
8. Karfunkel H.R., Gdanitz R.J. J. Comput. Chem. 13:1992;1171.
9. Bernstein J. J. Am. Chem. Soc. 116:1994;455.
10. Novoa J.J., Deumal M. Mol. Cryst. Liq. Cryst. 305:1997;143.
11. Deumal M., Cirujeda J., Veciana J., Kinoshita M., Hosokoshi Y., Novoa J.J. Chem. Phys. Lett. 265:1997;190.
12. Novoa J.J., Allen F., Howard J. Implications of Molecular and Materials Structure for New Technologies. 2000;Kluwer, Dordrecht.
13. Novoa J.J., Rovira M.C., Rovira C., Veciana J., Tarrés J. Adv. Mater. 7:1995;233.
14. Rovira M.C., Novoa J.J., Tarrés J., Rovira C., Veciana J., Yang S., Cowan D.O., Canadell E. Adv. Mater. 7:1995;1023.
15. Braga D., Grepioni F., Tagliavini E., Novoa J.J., Mota F. New. J. Chem. 1998;755.
16. Braga D., Grepioni F., Novoa J.J. Chem. Commun. 1998;1959.
17. McConnell H.M. J. Chem. Phys. 39:1963;1910.
18. Deumal M., Novoa J.J., Bearpark M.J., Celani P., Olivucci M., Robb M.A. J. Phys. Chem. A. 102:1998;8404.
19. Deumal M., Cirujeda J., Veciana J., Novoa J.J. Adv. Mater. 10:1998;1461.
20. Deumal M., Cirujeda J., Veciana J., Novoa J.J. Chem. Eur. J. 5:1999;1631.
21. Zheludev A., Barone V., Bonnet M., Delley B., Grand A., Ressouche E., Subra R., Schweizer J. J. Am. Chem. Soc. 116:1994;2019.
22. Novoa J.J., Mota F., Veciana J., Cirujeda J. Mol. Cryst. Liq. Cryst. 271:1995;79.
23. Barone V., Grand A., Luneau D., Rey P., Minichino C., Subra R. New. J. Chem. 17:1993;545.
24. Barone V., Bencini A., Di Matteo A. J. Am. Chem. Soc. 119:1997;10 831.
25. Awaga K., Maruyama Y. J. Chem. Phys. 1989;2743.
26. Hernández E., Mas M., Molins E., Rovira C., Veciana J. Angew. Chem., Int. Ed. Engl. 32:1993;882.
27. Cirujeda J., Hernández-Gasio E., Rovira C., Stanger J.L., Turek P., Veciana J. J. Mat. Chem. 5:1995;243.
28. García-Muñoz J.L., Cirujeda J., Veciana J., Cox S.F.J. Chem. Phys. Lett. 293:1998;560.
29. Akita T., Mazaki Y., Kobayashi K. J. Chem. Soc., Chem. Commun. 1995;1861.
30. Matsushita M.M., Izuoka A., Sugawara T., Kobayashi T., Wada N., Takeda N., Ishikawa M. J. Am. Chem. Soc. 119:1997;4369.
31. Sugawara T., Matsushita M.M., Izuoka A., Wada N., Takeda N., Ishikawa M. LICMIT. J. Chem. Soc. Chem. Commun. 1994;1723.
32. Matsushita M.M., Izuoka A., Sugawara T., Kobayashi T., Wada N., Takeda N., Ishikawa M. J. Am. Chem. Soc. 119:1997;4369.
33. Awaga K., Yamaguchi A., Okuno T., Inabe T., Nakamura T., Matsumoto M., Maruyama Y. J. Mater. Chem. 4:1994;1377.
34. Yamanaka S., Okumura M., Yamaguchi K., Hirao K. Chem. Phys. Lett. 225:1994;213.
35. Bauschlicher C.W., Langhoff S.R., Taylor P.R. Adv. Chem. Phys. 77:1989;103.
36. Castell O., Caballol R., Subra R., Grand A. J. Phys. Chem. 99:1995;154.
37. Noodleman L. J. Chem. Phys. 74:1981;5737.
38. Noodleman L., Davidson E.R. Chem. Phys. 109:1986;131.
39. Hart J.R., Rappe A.K., Gorum S.M., Upton T.H. J. Phys. Chem. 96:1992;6264.
40. Caballol R., Castell O., Illas F., Moreira I.de P.R., Malrieu J.P. J. Phys. Chem. A. 101:1997;7860.
41. Becke A.D. Phys. Rev. A. 38:1988;3098.
42. Vosko S.H., Wilk L., Nusair M. VWN. Can. J. Phys. 58:1980;1200.
43. Lee C., Yang W., Parr R.G. LYP. Phys. Rev. B. 37:1993;785.
44. Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules. 1989;Oxford University Press, New York.
45. Ruiz E., Alemany P., Alvarez S., Cano J. J. Am. Chem. Soc. 119:1997;1297.