Spin crossover in a four-coordinate iron(II) complex

Journal of the American Chemical Society

Volumn 133, Issue 11, 2011, Pages 3824-3827

  Scepaniak, Jeremiah J ^a   Harris, T David ^b   Vogel, Carola S ^c   Sutter, Jörg ^c   Meyer, Karsten ^c   Smith, Jeremy M ^a  

^a NEW MEXICO STATE UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISTANCE; ELECTRONIC STRUCTURE THEORY; IRON COMPLEX; MAGNETIC MEASUREMENTS; SINGLE CRYSTAL X-RAY DIFFRACTION; SPIN CROSSOVERS; SPIN TRANSITION; SSBAUER SPECTROSCOPIES; STRUCTURAL CHANGE; VARIABLE TEMPERATURE;

ELECTRONIC STRUCTURE; X RAY DIFFRACTION;

IRON COMPOUNDS;

CARBON; FERRIC ION; IRON; IRON COMPLEX; IRON PHOSPHORAMINATO COMPLEX; NITROGEN; PHOSPHORUS; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; MAGNET; MOSSBAUER SPECTROSCOPY; TEMPERATURE; X RAY DIFFRACTION;

EID: 79952747772     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2003473     Document Type: Article

References (22)

1. Gütlich, P.; Goodwin, H. A. Top. Curr. Chem. 2004, 233, 1-47
2. Létard, J.-F.; Guionneau, P.; Goux-Capes, L. Top. Curr. Chem. 2004, 235, 221-249
3. Halcrow, M. A. Polyhedron 2007, 26, 3523-3576
4. Spin crossover in five-coordinate iron(II) complexes: Bacci, M.; Midollini, S.; Stoppioni, P.; Sacconi, L. Inorg. Chem. 1973, 12, 1801-1805
5. Li, J.; Lord, R. L.; Noll, B. C.; Baik, M.-H.; Schulz, C. B.; Scheidt, W. R. Angew. Chem., Int. Ed. 2008, 47, 10144-10146
6. Spin crossover in five-coordinate iron(III) porphyrin complexes: Nakamura, M. Coord. Chem. Rev. 2006, 250, 2271-2294
7. Jenkins, D. M.; Peters, J. C. J. Am. Chem. Soc. 2003, 125, 11162-11163
8. Jenkins, D. M.; Peters, J. C. J. Am. Chem. Soc. 2005, 127, 7148-7165
9. Ni, C.; Fettinger, J. C.; Long, G. J.; Power, P. P. Inorg. Chem. 2009, 48, 2443-2448
10. A pressure-induced S = 2 to S = 1 spin transition in a square-planar iron(II) oxide material: Kawakami, T. Nat. Chem. 2009, 1, 371-376
11. Scepaniak, J. J.; Young, J. A.; Bontchev, R. P.; Smith, J. M. Angew. Chem., Int. Ed. 2009, 48, 3158-3160
12. Scepaniak, J. J.; Fulton, M. D.; Bontchev, R. P.; Duesler, E. N.; Kirk, M. L.; Smith, J. M. J. Am. Chem. Soc. 2008, 130, 10515-10517
13. Kahn, O. Molecular Magnetism; VCH: New York, 1993.
14. -1.
15. Full details are provided in the Supporting Information.
16. Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S. J. Comput. Chem. 2001, 22, 985-991
17. 3, suggesting a low barrier to bending about this linkage (see ref 9).
18. 1 orbital, see ref 9 and: Tangen, E.; Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 448-457
19. Alvarez, S.; Cireca, J. Angew. Chem., Int. Ed. 2006, 45, 3012-3020
20. Brown, S. D.; Peters, J. C. J. Am. Chem. Soc. 2005, 127, 1913-1923
21. The electronic structures were also calculated using the B3LYP functional, but the BPW91 functional predicted the correct ground state.
22. Scepaniak, J. J.; Vogel, C. S.; Khusniyarov, M. M.; Heinemann, F. W.; Meyer, K.; Smith, J. M. Science 2011, 331, 1049-1052