Investigation of the two-step spin crossover complex Fe[5-NO 2-sal-(1,4,7,10)] using density functional theory

Journal of Physical Chemistry A

Volumn 111, Issue 33, 2007, Pages 8223-8228

  Guillon, Thomas ^a   Salmon, Lionel ^a   Molnár, Gábor ^a   Zein, Samir ^b   Borshch, Serguei ^b   Bousseksou, Azzedine ^a  

^a LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; METAL COMPLEXES; QUANTUM CHEMISTRY; X RAY CRYSTALLOGRAPHY;

CONFORMATIONAL ISOMERISM; SPIN STATES;

IRON COMPOUNDS;

EID: 34548564253     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071686l     Document Type: Article

References (53)

1. Gütlich, P.; Hauser, A.; Spiering, H. Angew. Chem., Int. Ed. Engl. 1994, 33, 2024.
2. Spin Crossover in Transition Metal Compounds I-III. In Topics in Current Chemistry; Gütlich, P., Goodwin, H.A., Eds.; Springer: Berlin, 2004; Vols. 233-235.
3. Petrouleas, V.; Tuchagues, J.-P. Chem. Phys. Lett. 1987, 137, 21.
4. Boinnard, D.; Bousseksou, A.; Dworkin, A.; Savariault, J.-M.; Varret, F.; Tuchagues, J.-P. Inorg. Chem. 1994, 33, 271.
5. Köppen, H.; Müller, E. W.; Köhler, C. P.; Spiering, H.; Meissner, E.; Gütlich, P. Chem. Phys. Lett. 1982, 91, 348.
6. Real, J. A.; Bolvin, H.; Bousseksou, A.; Dworkin, A.; Kahn, O.; Varret, F.; Zarembowitch, J. J. Am. Chem. Soc. 1992, 114, 4650.
7. Chernyshov, D.; Hostettler, M.; Törnroos, K. W.; Bürgi, H.-B. Angew. Chem., Int. Ed. 2003, 42, 3825.
8. Bousseksou, A.; Nasser, J.; Linares, J.; Boukheddaden, K.; Varret, F. J. Phys. I Fr. 1992, 23, 1381.
9. Jacobi, R.; Spiering, H.; Gütlich, P. J. Phys. Chem. Solids 1992, 53, 267.
10. Bousseksou, A.; Varret, F.; Nasser, J. J. Phys. I Fr. 1993, 3, 1463.
11. Boukheddaden, K.; Linares, J.; Codjovi, E.; Varret, F.; Niel, V.; Real, J. A. J. Appl. Phys. 2003, 93, 7103.
12. Zein, S.; Borshch, S. A. J. Am. Chem. Soc. 2005, 127, 16197.
13. (a) Salmon, L.; Bousseksou, A.; Donnadieu, B.; Tuchagues, J.-P. Inorg. Chem. 2005, 44, 1763.
14. (b) Salmon, L. Ph.D. Thesis, University of Paul Sabatier, Toulouse, France, 1999.
15. Bousseksou, A.; Moinar, G.; Demont, P.; Menegotto, J. J. Mater. Chem. 2003, 13, 2069.
16. Frisch, M. J.; et al. Gaussian 03, revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
17. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. (b) Becke3LYP Method References and General Citation Guidelines, Gaussian News, 1994, 5, 2.
19. Reiher, M. Inorg. Chem. 2002, 41, 6928.
20. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
21. (a) Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; Vol. 3, pp 1-28.
22. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
23. http://www.accelrys.com/products/mstudio/.
24. http://www.accelrys.com/products/cerius2/refs.html.
25. http://www.accelrys.com/products/insight/references.html.
26. Schaftenaar, G.; Noordik, J. H. MOLDEN 4.4 J. Comput.-Aided Mol. Design 2000, 14, 123.
27. (a) Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL 4.3; Swiss Center for Scientific Computing, Manno, Switzerland, 2000-2002.
28. (b) Portmann, S.; Lüthi, H. P. Chimia 2000, 54, 766.
29. Bonhommeau, S.; Guillon, T.; Lawson Daku, L. M.; Demont, P.; Sanchez Costa, J.; Létard, J.-F.; Molnár, G.; Bousseksou, A. Angew. Chem. Int. Ed. 2006, 45, 1625.
30. (a) Paulsen, H.; Trautwein, A. X. Top. Curr. Chem. 2004, 235, 197.
31. (b) Paulsen, H.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Inorg. Chem. 2001, 40, 2201.
32. (a) Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48.
33. (b) Salomon, O.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 4729.
34. Guillon, T.; Bonhommeau, S.; Sanchez Costa, J.; Zwick, A.; Létard, J.-F.; Demont, P.; Molnár, G.; Bousseksou, A. Phys. Stat. Solidi (a) 2006, 11, 2974.
35. (a) Baranovic, G. Chem. Phys. Lett. 2003, 369, 668.
36. (b) Brehm, G.; Reiher, M.; Schneider, S. J. Phys. Chem. A 2002, 106, 12024.
37. (c) Pálfi, V. K.; Guillon, T.; Paulsen, H.; Molnár, G.; Bousseksou, A. CR. Chimie 2005, 8, 1317.
38. (d) Paulsen, H.; Trautwein, A. X. J. Phys. Chem. Solids 2004, 65, 793.
39. (e) Paulsen, H.; Winkler, H.; Trautwein, A. X.; Grunsteudel, H.; Rusanov, V.; Toftlund, H. Phys. Rev. B 1999, 59, 975.
40. (f) Reiher, M. Inorg. Chem. 2002, 41, 6928.
41. (g) Zein, S.; Matouzenko, G. S.; Borshch, S. A. Chem. Phys. Lett. 2004, 397, 475.
42. (h) Zein, S.; Matouzenko, G. S.; Borshch, S. A. J. Phys. Chem. A 2005, 109, 8568.
43. (a) Fouqueau, A.; Mer, S.; Casida, M. E.; Lawson Daku, L. M.; Hauser, A.; Mineva, T.; Neese, F. J. Chem. Phys. 2004, 120, 9473.
44. (b) Fouqueau, A.; Casida, M. E.; Lawson Daku, L. M.; Hauser, A.; Neese, F. J. Chem. Phys. 2005, 122, 044110.
45. (c) Lawson Daku, L. M.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. ChemPhysChem 2005, 6, 1393.
46. http://www.gaussian.com/g_ur/g03mantop.htm.
47. (a) Ciofini, I.; Daul, C. A.; Adamo, C. J. Phys. Chem. A 2003, 107, 11182.
48. (b) Zheng, X.; Wang, B.; Englert, U.; Herberich, G. E. Inorg. Chem. 2001, 40, 3117.
49. (c) Catellani, M.; Mealli, C.; Motti, E.; Paoli, P.; Perez-Carren, E.; Pregosin, P. S. J. Am. Chem. Soc. 2002, 124, 4336.
50. (d) Jensen, V. R.; Koley, D.; Jagadeesh, M. N.; Thiel, W. Macromolecules 2005, 38, 10266.
51. (e) Veiros, L. F. Chem. Eur. J. 2005, 11, 2505.
52. (f) Suwattanamala, A.; Magalhães, A. L.; Gomes, J. A. N. F. Chem. Phys. 2005, 310, 109.
53. (g) Grummt, U.-W.; Erhardt, S. J. Mol. Struct. (THEOCHEM) 2004, 685, 133.