DFT studies on the magnetic exchange across the cyanide bridge

Journal of Physical Chemistry A

Volumn 110, Issue 49, 2006, Pages 13332-13340

  Atanasov, Mihail ^a,b,c   Comba, Peter ^b   Daul, Claude A ^b,c  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c University of Fribourg Chemin   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; MAGNETIC COUPLINGS; MATHEMATICAL INSTRUMENTS; PARAMAGNETIC RESONANCE; POLARIZATION; PROBABILITY DENSITY FUNCTION;

EXCHANGE COUPLING CONSTANTS; MAGNETIC EXCHANGE; SPIN ORBIT COUPLING; SPIN POLARIZATION;

CYANIDES;

EID: 33846120174     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp066020q     Document Type: Article

References (58)

1. Kahn, O. Molecular Magnetism; Wiley&Sons Inc.: New York, 1993.
2. Miller, J. S.; Drillon, M. In Magnetism: Molecules to Materials; Wiley-VCH: Weinheim, Germany, 2001-2004; Vol. 1-4.
3. Ferlay, S.; Mallah, T.; Ouahes, R.; Veillet, P.; Verdaguer, M. Nature (London) 1995,378, 701.
4. Weihe, H.; Güdel, H. U. Comments Inorg. Chem. 2000, 22, 75.
5. Mironov, V. S.; Chibotaru, L. F.; Ceulemans, A. J. Am. Chem. Soc. 2003, 125, 9750.
6. Verdaguer, M.; Bleuzen, A.; Train, C.; Garde, R.; deBiani, F. F.; Desplanches, C. Philos. Trans. R. Soc. London, Ser. A 1999, 357, 2959.
7. Verdaguer, M.; Bleuzen, A.; Marvaud, V.; Vaissermann, J.; Seuleiman, M.; Desplanches, C.; Scuiller, A.; Train, C.; Garde, R.; Gelly, G.; Lomenech, C.; Rosenman, L; Veillet, P.; Cartier, C.; Villain, F. Coord. Chem. Rev. 1999, 192.
8. Kahn, O.; Briat, B. J. Chem. Soc., Faraday Trans. 1 1976, 72, 268.
9. Kahn, O.; Briat, B. J. Chem. Soc., Faraday Trans, 1 1976, 72, 1441.
10. Eyert, V.; Siberchicot, B.; Verdaguer, M. Phys. Rev. B 1997, 56, 8959.
11. Harrison, N. M.; Searle, B. G.; Seddon, E. A. Chem. Phys. Lett. 1997, 266, 507.
12. Nishino, M.; Takeda, S.; Mori, W.; Nakamura, A.; Yamaguchi, K. Synth. Met. 1997, 85, 1763.
13. Nishino, M.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 1998, 297, 51.
14. Ruiz, E.; Rodriguez-Fortea, A.; Alvarez, S.; Verdaguer, M. Chem.-Eur. J. 2005, 11, 2135.
15. Blanchet-Boiteux, C.; Mouesca, J.-M. J. Am. Chem. Soc. 2000, 122, 861.
16. Cano, J.; Ruiz, E.; Alvarez, S.; Verdaguer, M. Comments Inorg. Chem. 1998, 20, 27.
17. Bersuker, I. B. J. Comput. Chem. 1997, 18, 260.
18. Atanasov, M.; Daul, C. A. Chimia 2005, 59, 504.
19. Atanasov, M.; Daul, C. A.; Rauzy, C. Chem. Phys. Lett. 2003, 367, 737.
20. Anthon, C.; Benix, J.; Schaffer, C. E. Inorg. Chem. 2003, 42, 4088.
21. Atanasov, M.; Daul, C. A.; Rauzy, C. Struct. Bonding (Berlin) 2004, 106, 97.
22. Anthon, C.; Bendix, J.; Schaffer, C. E. Inorg. Chem. 2003, 43, 7882.
23. Atanasov, M.; Daul, C.; Güdel, H. U.; Wesolowski, T. A.; Zbiri, M. Inorg. Chem. 2005, 44, 2954.
24. Palii, A. V.; Tsukerblat, B. S.; Verdaguer, M. J. Chem. Phys. 2002, 117, 7896.
25. Tsukerblat, B. S.; Palii, A. V.; Ostrovsky, S. M.; Kunitsky, S. V.; Klokishner, S. I.; Dunbar, K. R. J. Chem. Theory Comput. 2005, 1, 668.
26. Palii, A. V.; Ostrovsky, S. M.; Klokishner, S. L; Tsukerblat, B.; Dunbar, K. R. ChemPhysChem 2006, 7, 871.
27. Atanasov, M.; Comba, P.; Lampeka, Y. D.; Linti, G.; Malcherek, T.; Miletich, R.; Prikhod'ko, A. I.; Pritzkow. H. Chem-Eur. J. 2006, 12, 737.
28. Following Cano et al. (ref 16) and the discussion therein, we use the notion of spin density in the sense of spin population as calculated from a spin-unrestricted calculation using Mulliken population analysis.
29. Noodleman, L.; Norman, J. G., Jr. J. Chem. Phys. 1979, 70, 4903.
30. Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
31. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131.
32. Ruiz, E.; Alvarez, S.; Cano, J. J. Chem. Phys. 2005, 123, 164110.
33. Ruiz, E.; Cano, J.; Alvarez, S.; Polo, V. J. Chem. Phys. 2006, 124, 107102.
34. Adamo, C.; Barone, V.; Bencini, A.; Broer, R.; Filatov, M.; Harrison, N. M.; Illas, F.; Malrieu, J. P.; Moreira, I. de P. R. J. Chem. Phys. 2006, 124, 107101.
35. McConnel, H. M. J. Chem. Phys. 1963, 39, 1910.
36. Deumal, M.; Novoa, J. J.; Bearpark, M. J.; Celani, P.; Olivucci, M.; Robb, M. A. J. Phys. Chem. A 1998, 102, 8404.
37. Novoa, J. J.; Deumal, M. Struct. Bonding (Berlin) 2001, 100, 33.
38. Bertrand, P. Inorg. Chem. 1993, 32, 741.
39. Clark, A. E.; Davidson, E. R. J. Chem. Phys. 2001, 115, 7382.
40. O'Brien, T. A.; Davidson, E. R. Int. J. Quantum Chem. 2003, 92, 294.
41. Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Griming, M.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; McCormack, D. A.; Osinga, V. P.; Patchkovskii, S.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser. O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Baerends, E. J.; Autschbach, J.; Ziegler, T. ADF2004.01 SCM; Theoretical Chemistry: Vrije Universiteit: Amsterdam, The Netherlands, 2004.
42. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. Lett. 1993, 2, 42.
43. Boerrigter, P. M.; te Velde, G.: Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
44. te Velde, G.; Baerends, E. J. Comput. Phys. 1992, 99, 84.
45. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.: van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
46. van Lenthe, E.: Baerends. E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
47. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Pins. 1980, 58, 1200.
48. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800.
49. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
50. Neese, F. ORCA, version 2.4, an ab initio. density functional, and seiniempirical program package: Max-Planck-Institut für Bioanorganische Chemie: Mülheim an der Ruhr, Germany. 2005. http://www.thch.uni-bonn.de/tc/ orca.
51. Klamt, A.: Schürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799.
52. Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396.
53. Figgis, B. N.; Forsyth, J. B.; Reynolds, P. A. Inorg. Chem. 1987, 26, 101.
54. Figgis, B. N.; Forsyth, J. B.; Mason, R.; Reynolds, P. A. Chem. Phys. Lett. 1985, 115, 454.
55. Köhler, F. H.; Lescouëzec, R. Angew. Chem., Int. Ed. 2004, 43, 2571.
56. LS22.
57. Atanasov, M.; Comba, P. J. Mol. Struct., submitted for publication.
58. Atanasov, M.; Busche, C.; Comba, P.; Rajaraman, G.; Wadepohl, H., to be submitted for publication.