Magnetic properties of diphosphonate-bridged binuclear copper(II) complex: A density functional theory study

Journal of Molecular Structure: THEOCHEM

Volumn 668, Issue 2-3, 2004, Pages 235-242

  Hu, Zong Chao ^a,b   Wei, Hai Yan ^a   Chen, Zhi Da ^a  

^a PEKING UNIVERSITY   (China)

^b GUIZHOU UNIVERSITY   (China)

Author keywords

Broken symmetry approach; Cu(II) dimer; Density functional theory; Magnetic coupling constant; Magnetic exchange

Indexed keywords

COPPER COMPLEX; ETIDRONIC ACID; OXYGEN;

ARTICLE; ATOM; CALCULATION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; MAGNETISM; MOLECULAR INTERACTION; MOLECULAR MODEL;

EID: 10744231569     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.041     Document Type: Article

References (39)

1. Karlin K.D., Tyeklar Z. Bioinorganic Chemistry of Copper. 1993;Chapman and Hall, New York.
2. Jun L.Q., True A.E. Prog. Inorg. Chem. 38:1990;97.
3. Hay P.J., Thibeault J.C., Hoffmann R. J. Am. Chem. Soc. 97:1975;4884.
4. Willet R.D., Gatteschi D., Kahn O. Magnetostructural Correlations in Exchange Coupled Systems. 1985;Reidel, Dordrecht, Holland.
5. Kahn O. Angew. Chem. Int. Ed. Engl. 24:1985;834.
6. Doman T.N., Williams D.E., Banks J.F., Buchanan R.M., Chong H.R., Webb R.J., Hendrickson D.N. Inorg. Chem. 29:1990;1058.
7. Kawato T., Yamanaka M., Ohba S., et al. Bull. Chem. Soc. Jpn. 65:1992;2739.
8. Hu H.Q., Liu C.B., Liu Y.J., Bi S.W. Acta Chimica Sinica. 59:2001;1054. (in Chinese).
9. Kavlakoglu E., Elmali A., Elerman Y. Z. Naturforsch. 57a:2002;209.
10. Song H.H., Zheng L.M., Liu Y.J., Xin X.Q., Jacobson A.J., Decurtins S. J. Chem. Soc. Dalton Trans. 2001;3274.
11. Kruger P.E., Doyle R.P., Julve M., Julve F., Nieuwenhuyzen M. Inorg. Chem. 40:2001;1726.
12. Noodleman L. J. Chem. Phys. 74:1981;5737.
13. Noodleman L., Baerends E.J. J. Am. Chem. Soc. 106:1984;2316.
14. Noodleman L., Case D.A. Adv. Inorg. Chem. 38:1992;423.
15. Li J., Noodleman L., Case D.A. Solomon E.I., Lever A.B.P. Inorganic Electronic Structure and Spectroscopy. vol. 1:1999;661 Wiley, New York.
16. Ruiz E., Alemany P., Alvarez S., Cano J. J. Am. Chem. Soc. 119:1997;1297.
17. Ruiz E., Alemany P., Alvarez S., Cano J. Inorg. Chem. 36:1997;3683.
18. Ruiz E., Cano J., Alvarez S., Alemany P. J. Am. Chem. Soc. 120:1998;11122.
19. Adamo C., Barone V., Bencini A., Totti F., Ciofini I. Inorg. Chem. 38:1999;1996.
20. Chen Z., Xu Z., Zhang L., Yan F., Lin Z. J. Phys. Chem. A. 105:2001;9710.
21. Zhang L., Chen Z. Chem. Phys. Lett. 345:2001;353.
22. Scientific Computing and Modelling. Theoretical Chemistry. 2002;Virje Universiteit, Amsterdam, The Netherlands.
23. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
24. Becke A.D. Phys. Rev. A. 38:1988;3098.
25. Perdew A.D., Wang Y. Phys. Rev. B. 33:1988;8800.
26. Boerrigter P.M., Velde G.T., Baerends E.J. Int. J. Quantum Chem. 33:1988;87.
27. Velde G.T., Baelends E.J. J. Comput. Phys. 99:1992;84.
28. Ruiz E., Cano J., Alvarez S., Alemany P. J. Comput. Chem. 20:1999;1391.
29. Rodriguez-Fortea A., Alemany P., Alvarez S., Ruiz E. Chem. Eur. J. 7:2001;627.
30. Rodriguez-Fortea A., Alemany P., Alvarez S., Ruiz E. Inorg. Chem. 40:2001;5868.
31. Ren Q.H., Chen Z.D., Ren J., Wei H.Y., Feng W.T., Zhang L. J. Phys. Chem. A. 106:2002;6161.
32. Rodriguez-Fortea A., Alemany P., Alvarez S., Ruiz E. Inorg. Chem. 41:2002;3769.
33. de Meester P., Fletcher S.R., Skapski A.C. J. Chem. Soc. Dalton Trans. 1973;2575.
34. Güdel H.U., Stebler A., Furrer A. Inorg. Chem. 18:1979;1021.
35. Hu H., Yang X., Chen Z. J. Mol. Chem. (THEOCHEM). 618:2002;41.
36. de Biani F.F., Ruiz E., Cano J., Novoa J.J., Alvarez S. Inorg. Chem. 39:2000;3221.
37. Blanchet-Boiteux C., Mouesca J.M. Theor. Chem. Acc. 104:2000;257.
38. Yan F., Chen Z.D. J. Phys. Chem. A. 104:2000;6295.
39. Cano J., Ruiz E., Alvarez S., Verdaguer M. Comments Inorg. Chem. 20:1998;27.