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Volumn 48, Issue 8, 2009, Pages 3296-3307

Structure and magnetic interactions in the organic-based ferromagnet decamethylferrocenium tetracyanoethenide, [FeCp * 2] .+[TCNE] .-

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Indexed keywords


EID: 65349103649     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic801679m     Document Type: Article
Times cited : (32)

References (26)
  • 5
    • 84868917799 scopus 로고    scopus 로고
    • Yeer, G. T.; Miller, J. S. In Magnetism-Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley-VCH: Mannheim, Germany, 2004; 5, p 223. Gama, V.; Duarte, M. T. In Magnetism-Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley-VCH: Mannheim, Germany, 2004; 5, p 1. Coronado, E.; Galàn-Mascarós, J. R.; Miller, J. S. Compr. Organomet. Chem. III 2006, 12, 413.
    • Yeer, G. T.; Miller, J. S. In Magnetism-Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley-VCH: Mannheim, Germany, 2004; Vol. 5, p 223. Gama, V.; Duarte, M. T. In Magnetism-Molecules to Materials; Miller, J. S., Drillon, M., Eds.; Wiley-VCH: Mannheim, Germany, 2004; Vol. 5, p 1. Coronado, E.; Galàn-Mascarós, J. R.; Miller, J. S. Compr. Organomet. Chem. III 2006, 12, 413.
  • 6
    • 65349100980 scopus 로고    scopus 로고
    • Blundell, S. J.; Pratt, F. L. J. Phys.: Condens. Matter 2004, 16, R771. Ovcharenko, V. I.; Sagdeev, R. Z. Russ. Chem. Rev. 1999, 68, 345. Kinoshita, M. Philos. Trans. R. Soc. London, Ser. A 1999, 357, 2855. Miller, J. S.; Epstein, A. J. Chem. Commun. 1998, 1319. Miller, J. S.; Epstein, A. J. Chem. Eng. News 1995, 73#40, 30. Miller, J. S.; Epstein, A. J. Angew. Chem., Int. Ed. Engl. 1994, 33, 385. Kinoshita, M. Jpn. J. Appl. Phys. 1994, 33, 5718. Gatteschi, D. Adv. Mater. 1994, 6, 635.
    • Blundell, S. J.; Pratt, F. L. J. Phys.: Condens. Matter 2004, 16, R771. Ovcharenko, V. I.; Sagdeev, R. Z. Russ. Chem. Rev. 1999, 68, 345. Kinoshita, M. Philos. Trans. R. Soc. London, Ser. A 1999, 357, 2855. Miller, J. S.; Epstein, A. J. Chem. Commun. 1998, 1319. Miller, J. S.; Epstein, A. J. Chem. Eng. News 1995, 73#40, 30. Miller, J. S.; Epstein, A. J. Angew. Chem., Int. Ed. Engl. 1994, 33, 385. Kinoshita, M. Jpn. J. Appl. Phys. 1994, 33, 5718. Gatteschi, D. Adv. Mater. 1994, 6, 635.
  • 13
    • 84868916295 scopus 로고    scopus 로고
    • TOPAS-Academic is available at
    • TOPAS-Academic is available at http://members.optusnet.com.au/ alancoelho.
  • 15
    • 84868916296 scopus 로고    scopus 로고
    • ·- at 100 K was obtained and its structure solved. That structure is in substantial agreement with the work cited herein. Gantzel, P.; Miller. J. S. Unpublished work.
    • ·- at 100 K was obtained and its structure solved. That structure is in substantial agreement with the work cited herein. Gantzel, P.; Miller. J. S. Unpublished work.
  • 17
    • 0000005677 scopus 로고    scopus 로고
    • The CASSCF/MCQDPT method performs a second-order perturbative calculation on a CASSCF multideterminantal wave function similar to that of the CASPT2 method, although using a different zerothorder Hamiltonian in the perturbative expansion. Herein we used a CASSCF(8,7) wave function, obtained by allowing all possible combinations of eight electrons in seven orbitals [that is, using a (8,7) active space, These orbitals include four Fe 3d orbitals all but the Fe dz2 orbitals, which test calculations using larger active spaces, have an occupation of 1.99 electrons, thus suggesting that it should be moved to the core orbitals, the two π occupied orbitals from each Cp fragment that can interact with the dxz and d yz orbitals of Fe and the SOMO of the TCNE fragment. The CASSCF wave functions of the two triplets and two singlets were obtained by two state-averaged CASSCF calculations, one for each state. The foundations of the C
    • yz orbitals of Fe and the SOMO of the TCNE fragment. The CASSCF wave functions of the two triplets and two singlets were obtained by two state-averaged CASSCF calculations, one for each state. The foundations of the CASSCF/MCQDPT method are described in: Nakano, H.; Nakayama, K.; Hirao, K.; Dupuis, M. J. Chem. Phys. 1997, 106, 4912.
  • 18
    • 84868917796 scopus 로고    scopus 로고
    • -1.
    • -1.
  • 22
    • 65349112326 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT
    • Frisch, M. J. et al.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03, revision , Issue.C.02
    • Frisch, M.J.1
  • 24
    • 0041430786 scopus 로고    scopus 로고
    • Fedorov, D. G.; Koseki, S.; Schmidt, M. W.; Gordon, M. S. Int. Rev. Phys. Chem. 2003, 22, 551. It is known that the two-electron terms in a SOC calculation can be neglected provided that the nuclear charges in the one-electron term are replaced by effective nuclear charges. Abbeg, P. Mol. Phys. 1975, 30, 579. In these calculations, the effective charges for Fe, C, N, and H are 14.92, 3.60, 4.55, and 1.00, respectively. The validity of this one-electron approach was tested by also computing the two-electron terms (Tables S7 and S8 in the Supporting Information).
    • Fedorov, D. G.; Koseki, S.; Schmidt, M. W.; Gordon, M. S. Int. Rev. Phys. Chem. 2003, 22, 551. It is known that the two-electron terms in a SOC calculation can be neglected provided that the nuclear charges in the one-electron term are replaced by effective nuclear charges. Abbeg, P. Mol. Phys. 1975, 30, 579. In these calculations, the effective charges for Fe, C, N, and H are 14.92, 3.60, 4.55, and 1.00, respectively. The validity of this one-electron approach was tested by also computing the two-electron terms (Tables S7 and S8 in the Supporting Information).


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