Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

Journal of the American Chemical Society

Volumn 130, Issue 42, 2008, Pages 13961-13968

  Ordejón, Belén ^a   De Graaf, Coen ^a,b   Sousa, Carmen ^c  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^c UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; CROSSINGS (PIPE AND CABLE); ELECTROMAGNETIC WAVES; EXCITED STATES; SPIN DYNAMICS; TRANSITION METALS;

AB INITIO CALCULATIONS; ABSORPTION ENERGIES; EQUILIBRIUM DISTANCES; EXCITED SINGLETS; INTERSYSTEM CROSSINGS; QUINTET STATES; SPIN CROSSOVER SYSTEMS; SPIN STATES; TRIPLET STATES; VIBRATIONAL MODES; VIBRATIONAL STATES;

IRON COMPOUNDS;

COBALT; FERRIC ION; FERROUS ION; IRON; LIGAND; TETRAZOLE DERIVATIVE; TRANSITION ELEMENT;

ARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; ELECTROCHEMISTRY; ENERGY ABSORPTION; LIGHT; LIGHT INDUCED EXCITED STATE SPIN TRAPPING; SPIN TRAPPING; VIBRATION;

COBALT; COMPUTER SIMULATION; IRON; LIGANDS; LIGHT; MODELS, CHEMICAL; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; TETRAZOLES;

EID: 54349095702     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja804506h     Document Type: Article

References (67)

1. Hauser, A. In Spin crossover in Transition Metal Compounds I; Gütlich P., Goodwin H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 233, p 49.
2. Gütlich, P.; Goodwin, H. A. In Spin crossover in Transition Metal Compounds I; Gütlich P., Goodwin H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 233, p 1.
3. Decurtins, S.; Gütlich, P.; Kohler, C. P.; Spiering, H.; Hauser, A. Chem. Phys. Lett. 1984, 105, 1-4.
4. Decurtins, S.; Gütlich, P.; Kohler, C. P.; Spiering, H. J. Chem. Soc., Chem. Commun. 1985, 430-432.
5. Hauser, A. J. Chem. Phys. 1991, 94, 2741-2748.
6. Hauser, A. In Spin crossover in Transition Metal Compounds II; Gütlich P., Goodwin H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 234, p 155.
7. Hauser, A. Coord. Chem. Rev. 1991, 111, 275-290.
8. Hauser, A.; Vef, A.; Adler, P. J. Chem. Phys. 1991, 95, 8710-8717.
9. Buhks, E.; Bixon, M.; Jortner, J. J. Am. Chem. Soc. 1980, 102, 2918-2923.
10. Schenker, S.; Hauser, A. J. Am. Chem. Soc. 1994, 116, 5497-5498.
11. Schenker, S.; Hauser, A.; Dyson, R. M. Inorg. Chem. 1996, 35, 4676-4682.
12. Hayami, S.; Gu, Z.-z.; Shiro, M.; Einaga, Y.; Fujishima, A.; Sato, O J. Am. Chem. Soc. 2000, 122, 7126-7127.
13. Juhasz, G.; Hayami, S.; Sato, O.; Maeda, Y. Chem. Phys. Lett. 2002, 364, 164-170.
14. Sato, O. Acc. Chem. Res. 2003, 36, 692-700.
15. Paulsen, H.; Trautwein, A. X. In Spin crossover in Transition Metal Compounds III; Gütlich, P., Goodwin, H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 235, p 197.
16. Paulsen, H.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Inorg. Chem. 2001, 40, 2201-2203.
17. Paulsen, H.; Benda, R.; Herta, C.; Schünemann, V.; Chumakov, A. I.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Phys. Rev. Lett. 2001, 86, 1351-1354.
18. Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2004, 108, 5479-5483.
19. Simaan, A. J.; Boillot, M. L.; Carrasco, R.; Cano, J.; Girerd, J. J.; Mattioli, T. A.; Ensling, J.; Spiering, H.; Gütlich, P. Chem. - Eur. J. 2005, 11, 1779-1793.
20. Pierloot, K.; Vancoillie, S. J. Chem. Phys. 2006, 125, 124303.
21. Fouqueau, A.; Mer, S.; Casida, M. E.; Lawson, L. M.; Hauser, A. J. Chem. Phys. 2004, 120, 9473-9486.
22. Fouqueau, A.; Casida, M. E.; Lawson, L. M.; Hauser, A.; Neese, F. J. Chem. Phys. 2005, 122, 044110.
23. Lawson Daku, L. M.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. ChemPhysChem 2005, 6, 1393-1410.
24. Reiher, M. Inorg. Chem. 2002, 41, 6928-6935.
25. Scherlis, D. A.; Estrin, D. A Int. J. Quantum Chem. 2002, 87, 158-166.
26. Zein, S.; Borshch, S. A.; Fleurat-Lessard, P.; Casida, M. E.; Chermette, H. J. Chem. Phys. 2007, 126, 014105.
27. Neese, F. J. Chem. Phys. 2003, 119, 9428-9443.
28. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O J. Chem. Phys. 1992, 96, 1218-1226.
29. Pierloot, K.; Vancoillie, S. J. Chem. Phys. 2008, 128, 034104.
30. Ando, H.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2007, 111, 5515-5522.
31. Rodriguez, J. H. J. Chem. Phys. 2005, 123, 094709.
32. Kondo, M.; Yoshizawa, K. Chem. Phys. Lett. 2003, 372, 519-523.
33. Yamada, M.; Hagiwara, H.; Torigoe, H.; Matsumoto, N.; Kojima, M.; Dahan, F.; Tuchagaes, J.-P.; Re, N.; Iijima, S. Chem. - Eur. J. 2006, 4536-4549.
34. McGarvey, J. J.; Lawthers, I. J. Chem. Soc., Chem. Commun. 1982, 906-907.
35. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239.
36. Serrano-Andrés, L.; Merchán, M. J. Mol. Struct. (Theochem) 2005, 729, 99-108.
37. Corral, I.; Gonzalez, L.; Lauer, A.; Freyer, W.; Fidder, H.; Heyne, K. Chem. Phys. Lett. 2008, 452, 67-71.
38. Roos, B. O.; Malmqvist, P.-Å.; Molina, V.; Serrano-Andrés, L.; Merchán, M. J. Chem. Phys. 2002, 116, 7526-7536.
39. Pierloot, K.; De Kerpel, J.; Ryde, U.; Olsson, M. H. M.; Roos, B. O. J. Am. Chem. Soc. 1998, 120, 13156-13166.
40. Sousa, C.; de Graaf, C.; Illas, F.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M. Phys. Rev. B 2000, 62, 13366-13375.
41. de Graaf, C.; Sousa, C.; de P. R.; Moreira, I.; Illas, F J. Phys. Chem. A 2001, 105, 11371-11378.
42. Brynda, M.; Gagliardi, L.; Widmark, P.-O.; Power, P. P.; Roos, B. O. Angew. Chem., Int. Ed. 2006, 45, 3804-3807.
43. Ordejón, B.; Seijo, L.; Barandiarán, Z. J. Chem. Phys. 2007, 126, 194712.
44. Gagliardi, L.; Roos, B. O. Chem. Soc. Rev. 2007, 36.
45. Roos, B. O.; Malmqvist, P.-Å.; Gagliardi, L. J. Am. Chem. Soc. 2006, 128, 17000-17006.
46. Serrano-Andrés, L.; Merchán, M.; Borin, A. J. Am. Chem. Soc. 2008, 130, 2473-2484.
47. Blancafort, L.; Migani, A. J. Am. Chem. Soc. 2007, 129, 14540-14541.
48. Martin, M. E.; Negri, F.; Olivucci, M. J. Am. Chem. Soc. 2004, 126, 5452-5464.
49. Frutos, L. M.; Andruniów, T.; Santoro, F.; Ferré, N.; Olivucci, M. Proc. Natl. Acad. Sci. USA 2007, 104, 7764-7769.
50. Douglas, N.; Kroll, N. M. Ann. Phys. 1974, 82, 89-155.
51. Malmqvist, P.-Å.; Roos, B. O.; Schimmelpfennig, B Chem. Phys. Lett. 2002, 357, 230-240.
52. Roos, B. O.; Malmqvist, P.-Å Phys. Chem. Chem. Phys. 2004, 6, 2919-2927.
53. Gagliardi, L.; Roos, B. O. Nature 2005, 433, 848-851.
54. Andersson, K.; Roos, B. O. Chem. Phys. Lett. 1992, 191, 507-514.
55. de Graaf, C.; Broer, R.; Nieuwpoort, W. C. Chem. Phys. 1996, 208, 35-43.
56. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O J. Phys. Chem. A 2005, 109, 6575-6579.
57. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O J. Phys. Chem. A 2004, 108, 2851-2858.
58. Goddard, R.; Heinemann, O.; Krüger, C. Acta Crystallogr. Sect. C 1997, 53, 590-592.
59. Kusz, J.; Spiering, H.; Gütlich, P. J. Appl. Crystallogr. 2000, 33, 201-205.
60. Kusz, J.; Spiering, H.; Gütlich, P. J. Appl. Crystallogr. 2001, 34, 229-238.
61. Ribas-Arino, J.; Novoa, J. J. Chem. Commun. 2007, 3160-3162.
62. Hinek, R.; Gütlich, P.; Hauser, A. Inorg. Chem. 1994, 33, 567-572.
63. Gawelda, W.; Cannizzo, A.; Pham, V.-T.; van Mourik, F.; Bressler, C.; Chergui, M. J. Am. Chem. Soc. 2007, 129, 8199-8206.
64. Sadoc, A.; Broer, R.; de Graaf, C. J. Chem. Phys. 2007, 126, 134709.
65. Garcia, Y.; Gütlich, P. In Spin crossover in Transition Metal Compounds II; Gütlich, P., Goodwin, H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 234, p 49.
66. van Koningsbruggen, P. J.; Maeda, Y.; Oshio, H. In Spin crossover in Transition Metal Compounds I; Gütlich, P., Goodwin, H. A., Eds,; Topics in Current Chemistry; Springer-Verlag; Berlin, 2004; Vol. 233, p 259.
67. Goodwin, H. A. In Spin crossover in Transition Metal Compounds II; Gütlich, P., Goodwin, H. A., Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004; Vol. 234, p 23.