A DFT study of the magnetic properties and the iron-iron interaction in the Cp2Fe2(μ-η1-S2, μ-η2-S2) and Cp2Fe2 (μ-(η2,η1)-S2)2 isomers of the Cp2Fe2S4 complex

Journal of Molecular Structure: THEOCHEM

Volumn 621, Issue 1-2, 2003, Pages 113-118

  Blasco, Sophie ^a   Demachy, Isabelle ^a   Jean, Yves ^a   Lledos, Agusti ^b  

^a UNIVERSITÉ PARIS SUD   (France)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Bimetallic complexes; Density functional theory calculations; Disulfur ligands; Magnetic properties

Indexed keywords

COORDINATION COMPOUND; DISULFIDE; IRON DERIVATIVE; METAL; SULFUR DERIVATIVE;

ACCELERATION; CALCULATION; COMPLEX FORMATION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ELECTRONICS; GEOMETRY; ISOMER; LIGAND BINDING; MAGNETISM; MOLECULAR INTERACTION; QUANTUM THEORY;

EID: 0037415470     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00539-0     Document Type: Conference Paper

References (41)

1. J. Wachter, Angew. Chem., Int. Ed. Engl. 28 (1989) 1613.
2. H. Ogino, S. Inomata, H. Tobita, Chem. Rev. 98 (1998) 2093.
3. R.H. Holm, Adv. Inorg. Chem. 38 (1992) 1.
4. M. Hidai, S. Kuwata, Y. Mizobe, Acc. Chem. Res. 33 (2000) 46.
5. P.J. Lundmark, G.J. Kubas, B.L. Scott, Organometallics 15 (1996) 3631.
6. C.M. Bolinger, T.B. Rauchfuss, A.L. Rheingold, J. Am. Chem. Soc. 105 (1983) 6321.
7. L.Y. Goh, T.C.W. Mak, J. Chem. Soc., Chem. Commun. (1986) 1474.
8. M. Rakowski DuBois, D.L. DuBois, M.C. VanDerveer, R.C. Haltiwanger, Inorg. Chem. 20 (1981) 3064.
9. A.E. Bruce, D.R. Tyler, Inorg. Chem. 23 (1984) 3433.
10. H. Brunner, W. Meier, J. Wachter, E. Guggolz, T. Zahn, M.L. Ziegler, Organometallics 1 (1982) 1107.
11. H. Chaunaud, A.M. Ducourant, C. Giannotti, J. Organomet. Chem. 190 (1980) 201.
12. R. Weberg, R.C. Haltiwanger, M. Rakowski DuBois, Organometallics 4 (1985) 1315.
13. R. Weberg, R.C. Haltiwanger, M. Rakowski DuBois, New J. Chem. 12 (1988) 361.
14. H. Brunner, N. Janietz, W. Meier, G. Sergeson, J. Watcher, T. Zhan, M.L. Ziegler, Angew. Chem., Int. Ed. Engl. 24 (1985) 1060.
15. H. Ogino, H. Tobita, S. Inomata, M. Shimoi, J. Chem. Soc., Chem. Commun. (1988) 586.
16. H. Brunner, A. Mertz, J. Pfauntsch, O. Serhadli, J. Watcher, M.L. Ziegler, Inorg. Chem. 27 (1988) 2055.
17. T.B. Rauchfuss, D.P.S. Rodgers, S.R. Wilson, J. Am. Chem. Soc. 108 (1986) 3114.
18. M. Yuki, K. Kuge, M. Okazaki, T. Mitsui, S. Inomata, H. Tobita, H. Ogino, Inorg. Chim. Acta 291 (1999) 395.
19. S. Blasco, I. Demachy, Y. Jean, A. Lledos, New J. Chem. 25 (2001) 611.
20. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, L. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.J. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.6, Gaussian Inc., Pittsburgh, PA, 1998.
21. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
22. T. Ziegler, Chem. Rev. 91 (1991) 651.
23. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B37 (1988) 785.
24. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
25. P.J. Stephens, F.J. Delvin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
26. L. Noodleman, J. Chem. Phys. 74 (1981) 5737.
27. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Am. Chem. Soc. 120 (1998) 11122 and references therein.
28. C. Adamo, V. Barone, A. Bencini, F. Totti, I. Ciofini, Inorg. Chem. 38 (1999) 1996.
29. R. Stranger, A. Turner, C.D. Delfs, Inorg. Chem. 40 (2001) 4093 and references therein.
30. R. Stranger, T. Lovel, J.E. McGrady, Inorg. Chem. 40 (2001) 39 and references therein.
31. I. Demachy, A. Lledos, Y. Jean, Inorg. Chem. 38 (1999) 621.
32. S. Blasco, I. Demachy, Y. Jean, A. Lledos, Inorg. Chim. Acta 300-302 (2000) 837.
33. K. Yamaguchi, F. Jensen, A. Dorigo, K.N. Houk, Chem. Phys. Lett. 149 (1988) 537.
34. S. Yamanaka, T. Kawakami, H. Nagao, K. Yamaguchi, Chem. Phys. Lett. 231 (1994) 25.
35. E. Goldstein, B. Beno, K.N. Houk, J. Am. Chem. Soc. 118 (1996) 6036.
36. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 299.
37. W.R. Wadt, P.J. Hay, J. Chem. Phys. 82 (1985) 284.
38. A. Höllwarth, M. Böhme, S. Dapprich, A.W. Ehlers, A. Gobbi, V. Jonas, K.F. Köhler, R. Stegman, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 208 (1993) 237.
39. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
40. R. Caballol, O. Castell, F. Illas, I.de P.R. Moreira, J.P. Malrieu, J. Phys. Chem. A101 (1997) 7860.
41. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Comput. Chem. 20 (1999) 1391.