Theoretical study of the Fe(phen)2(NCS)2 spin-crossover complex with reparametrized density functionals

Inorganic Chemistry

Volumn 41, Issue 25, 2002, Pages 6928-6935

  Reiher, Markus ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

IRON DERIVATIVE; PHENANTHROLINE DERIVATIVE; THIOCYANIC ACID DERIVATIVE;

AB INITIO CALCULATION; ACCELERATION; ANALYTIC METHOD; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; DENSITY; ELECTRONICS; ENERGY TRANSFER; MOLECULAR DYNAMICS; PREDICTION; THEORY; VIBRATION;

EID: 0037121915     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic025891l     Document Type: Article

References (38)

1. Goodwin, H. A. Coord. Chem. Rev. 1976, 18, 293-325.
2. Gütlich, P. Spin Crossover in Iron(II)-Complexes. In Metal Complexes, Structure and Bonding (Berlin); Springer-Verlag: Berlin, 1981; Vol. 44, p 83-195.
3. Toftlund, H. Coord. Chem. Rev. 1989, 94, 67-108.
4. König, E. Nature and Dynamics of the Spin-State Interconversion in Metal Complexes. In Structure and Bonding (Berlin); Springer-Verlag: Berlin, 1991; Vol. 76, p 51-152.
5. Gütlich, P.; Hauser, A.; Spiering, H. Angew. Chem. 1994, 106, 2109-2141.
6. Hauser, A.; Jeftić, J.; Romstedt, H.; Hinek, R.; Spiering, H. Coord. Chem. Rev. 1999, 190-192, 471-491.
7. Spiering, H.; Kohlhaas, T.; Romstedt, H.; Hauser, A.; Bruns-Yilmaz, C.; Kusz, J.; Gütlich, P. Coord. Chem. Rev. 1999, 190-192, 629-647.
8. Gütlich, P.; Garcia, Y.; Goodwin, H. A. Chem. Soc. Rev. 2000, 29, 419-427.
9. Bousseksou, A.; Constant-Machado, H.; Varret, F. Phys. I Fr. 1995, 5, 747-760.
10. Grimme, S.; Waletzke, M. Phys. Chem. Chem. Phys. 2000, 2, 2075-2081.
11. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-55.
12. Salomon, O.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 4729-4737.
13. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
14. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
15. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
16. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
18. Neugebauer, J.; Reiher, M.; Kind, C.; Hess, B. A. J. Comput. Chem. 2002, 23, 895-910.
19. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169.
20. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
21. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-290.
22. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119-124.
23. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
24. Bauemschmitt, R.; Ahlrichs, R. J. Chem. Phys. 1996, 104, 9047-9052.
25. Brehm, G.; Reiher, M.; Schneider, S. J. Phys. Chem. A, in press.
26. Paulsen, H.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Inorg. Chem. 2001, 40, 2201-2203.
27. Gallois, B.; Real, J.-A.; Hauw, C.; Zarembowitch, J. Inorg. Chem. 1990, 29, 1152-1158.
28. Baker, W. A.; Bobonich, H. M. Inorg. Chem. 1964, 3, 1184-1188.
29. Baker, W. A.; Long, G. J. Chem. Commun. 1965, 368-369.
30. König, E.; Madeja, K. Spectrochim. Acta 1967, 23A, 45-54.
31. König, E.; Madeja, K. Inorg. Chem. 1967, 6, 48-55.
32. Sorai, M.; Seki, S. J. Phys. Chem. Solids 1974, 35, 555-570.
33. Takemoto, J. H.; Hutchinson, B. Inorg. Nucl. Chem. Lett. 1972, 8, 769-772.
34. Takemoto, J. H.; Hutchinson, B. Inorg. Chem. 1973, 12, 705-708.
35. Takemoto, J. H.; Streusand, B.; Hutchinson, B. Spectrochim. Acta 1974, 30A, 827-834.
36. Bousseksou, A.; McGarvey, J. J.; Varret, F.; Real, J. A.; Tuchagues, J.-P.; Dennis, A. C.; Boillot, M. L. Chem. Phys. Lett. 2000, 318, 409-416.
37. Neugebauer, J.; Hess, B. A. J. Chem. Phys., submitted for publication.
38. Reiher, M.; Neugebauer, J.; Hess, B. A. Z. Physik. Chem., in press.