Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)3-x(dab) x]2+ (x = 1-3)

Inorganic Chemistry

Volumn 49, Issue 19, 2010, Pages 8862-8872

  Guillon, Thomas ^a   Boggio Pasqua, Martial ^a   Alary, Fabienne ^a   Heully, Jean Louis ^a   Lebon, Emilie ^b   Sutra, Pierre ^b   Igau, Alain ^b  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

1,3 BUTADIENE DERIVATIVE; HETEROCYCLIC COMPOUND; LIGAND; ORGANOMETALLIC COMPOUND; RUTHENIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PHOTOCHEMISTRY; QUANTUM THEORY; STEREOISOMERISM; SYNTHESIS;

AZA COMPOUNDS; BUTADIENES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHOTOCHEMISTRY; QUANTUM THEORY; RUTHENIUM; STEREOISOMERISM;

EID: 77957285423     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic1009863     Document Type: Article

References (61)

1. Juris, A., Balzani, V., Barigelletti, F., Campagna, S., Belser, P., and von Zelewsky, A. Coord. Chem. Rev. 1988, 84, 85-277
2. Campagna, S., Puntoriero, F., Nastasi, F., Bergamini, G., and Balzani, V. Top. Curr. Chem. 2007, 280, 117 - 214, and references therein.
3. Sun, L., Hammarström, L., and Akermark, B. Chem. Soc. Rev. 2001, 30, 36-49
4. Burdinski, D., Wieghardt, K., and Steenken, S. Q. J. Am. Chem. Soc. 1999, 121, 10781-10787
5. Gholamkhass, B., Mametsuka, H., Koike, K., Tanabe, T., Furue, M., and Ishitani, O. Inorg. Chem. 2005, 44, 2326-2336
6. Lachaud, F., Quaranta, A., Pellegrin, Y., Dorlet, P., Charlot, M.-F., Un, S., Leibl, W., and Aukauloo, A. Angew. Chem., Int. Ed. 2005, 44, 1536-1540
7. Barton, J. K. Science 1986, 233, 727-734
8. Kozlov, D. V., Tyson, D. S., Goze, C., Ziessel, R., and Castellano, F. N. Inorg. Chem. 2004, 43, 6083-6092
9. Ji, S., Wu, W., Wu, W., Song, P., Han, K., Wang, Z., Liu, S., Guo, H., and Zhao, J. J. Mater. Chem. 2010, 20, 1953-1963
10. Medlycott, E. A. and Hanan, G. S. Chem. Soc. Rev. 2005, 34, 133-142
11. Abrahamsson, M., Jäger, M., Kumar, R. J., Österman, T., Persson, P., Becker, H.-C., Johansson, O., and Hammarström, L. J. Am. Chem. Soc. 2008, 130, 15533-15542
12. Bock, H. and tom Dieck, H. Angew. Chem. 1966, 78, 549-550
13. Angew. Chem., Int. Ed. Engl. 1966, 5, 520 - 522.
14. Van Koten, G. and Vrieze, K. Adv. Organomet. Chem. 1982, 21, 151-239
15. Alary, F., Heully, J.-L., Bijeire, L., and Vicendo, P. Inorg. Chem. 2007, 46, 3154-3165
16. Alary, F., Boggio-Pasqua, M., Heully, J.-L., Marsden, C. J., and Vicendo, P. Inorg. Chem. 2008, 47, 5259-5266
17. Dreuw, A., Weisman, J. L., and Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943-2946
18. Hieringer, W. and Görling, A. Chem. Phys. Lett. 2006, 419, 557-562
19. Bomben, P. G., Robson, K. C. D., Sedach, P. A., and Berlinguette, C. P. Inorg. Chem. 2009, 48, 9631-9643
20. Atsumi, M., González, L., and Daniel, C. J. Photochem. Photobiol. A: Chem. 2007, 190, 310-320
21. Turki, M., Daniel, C., Zális, S., Vlcek, A., Jr., van Slageren, J., and Stufkens, D. J. J. Am. Chem. Soc. 2001, 123, 11431-11440
22. Zális, S., Ben Amor, N., and Daniel, C. Inorg. Chem. 2004, 43, 7978-7985
23. Ben Amor, N., Zális, S., and Daniel, C. Int. J. Quantum Chem. 2006, 106, 2458-2469
24. Vlcek, A. and Zális, S. Coord. Chem. Rev. 2007, 251, 258-287
25. Gorelsky, S. I. and Lever, A. B. P. J. Organomet. Chem. 2001, 635, 187-196
26. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C., and Pople, J. A. Gaussian 03, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2004.
27. Bylaska, E. J., de Jong, W. A., Kowalski, K., Straatsma, T. P., Valiev, M., Wang, D., Aprà, E., Windus, T. L., Hirata, S., Hackler, M. T., Zhao, Y., Fan, P.-D., Harrison, R. J., Dupuis, M., Smith, D. M. A., Nieplocha, J., Tipparaju, V., Krishnan, M., Auer, A. A., Nooijen, M., Brown, E., Cisneros, G., Fann, G. I., Früchtl, H., Garza, J., Hirao, K., Kendall, R., Nichols, J. A., Tsemekhman, K., Wolinski, K., Anchell, J., Bernholdt, D., Borowski, P., Clark, T., Clerc, D., Dachsel, H., Deegan, M., Dyall, K., Elwood, D., Glendening, E., Gutowski, M., Hess, A., Jaffe, J., Johnson, B., Ju, J., Kobayashi, R., Kutteh, R., Lin, Z., Littlefield, R., Long, X., Meng, B., Nakajima, T., Niu, S., Pollack, L., Rosing, M., Sandrone, G., Stave, M., Taylor, H., Thomas, G., van Lenthe, J., Wong, A., and Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.0; Pacific Northwest National Laboratory: Richland, WA, 2006.
28. Dolg, M., Stoll, H., Preuss, H., and Pitzer, R. M. J. Phys. Chem. 1993, 97, 5852-5859
29. Schäfer, A., Horn, H., and Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577
30. Reed, A. E., Curtiss, L. A., and Weinhold, F. Chem. Rev. 1988, 88, 899-926
31. Hirata, S., Zhan, C.-G., Aprà, E., Windus, T. L., and Dixon, D. A. J. Phys. Chem. A 2003, 107, 10154-10158
32. Werner, H.-J., Knowles, P. J., Lindh, R., Manby, F. R., Schütz, M., Celani, P., Korona, T., Rauhut, G., Amos, R. D., Bernhardsson, A., Berning, A., Cooper, D. L., Deegan, M. J. O., Dobbyn, A. J., Eckert, F., Hampel, C., Hetzer, G., Lloyd, A. W., McNicholas, S. J., Meyer, W., Mura, M. E., Nicklass, A., Palmieri, P., Pitzer, R., Schumann, U., Stoll, H., Stone, A. J., Tarroni, R., and Thorsteinsson, T. MOLPRO, version 2006.1, a package of ab initio programs; see http://www.molpro.net.
33. Celani, P. and Werner, H.-J. J. Chem. Phys. 2000, 112, 5546-5557
34. Celani, P., Stoll, H., Werner, H.-J., and Knowles, P. J. Mol. Phys. 2004, 102, 2369-2379
35. Raghavachari, K. and Pople, J. A. Int. J. Quantum Chem. 1978, 14, 91-100
36. Pople, J. A., Head-Gordon, M., and Raghavachari, K. J. Chem. Phys. 1987, 87, 5968-5975
37. Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359-401
38. Chaudret, B., Cayret, C., Köster, H., and Poilblanc, R. J. Chem. Soc., Dalton Trans. 1983, 941-945
39. Rosenberger, V., Fendesak, G., and tom Dieck, H. J. Organomet. Chem. 1991, 411, 445-456
40. Böttcher, L., Scholz, A., Walther, D., Weisbach, N., and Görls, H. Z. Anorg. Allg. Chem. 2003, 629, 2103-2112
41. Xu, H.-J., Lu, X.-Y., Cheng, Y., Sun, J.-F., Chen, X.-T., and Xue, Z.-L. Organometallics 2009, 28, 6687-6694
42. Perdew, J. P. and Levy, M. Phys. Rev. B 1997, 56, 16021 - 16028, and references therein.
43. Chong, D. P., Gritsenko, O. V., and Baerends, E. J. J. Chem. Phys. 2002, 116, 1760-1772
44. Gritsenko, O. and Baerends, E. J. Can. J. Chem. 2009, 87, 1383-1391
45. Dodsworth, E. S. and Lever, A. B. P. Chem. Phys. Lett. 1986, 124, 152-158
46. Lever, A. B. P. Inorg. Chem. 1990, 29, 1271-1285
47. Duff, C. M. and Heath, G. A. Inorg. Chem. 1991, 30, 2528-2535
48. She, C., Guo, J., Irle, S., Morokuma, K., Mohler, D. L., Zabri, H., Odobel, F., Youm, K.-T., Liu, F., Hupp, J. T., and Lian, T. J. Phys. Chem. A 2007, 111, 6832-6842
49. Moret, M.-E., Tavernelli, I., Chergui, M., and Rothlisberger, U. Chem. - Eur. J. 2010, 16, 5889-5894
50. 2+ complex. We could only find a structure corresponding to a small energy gradient (flat region on the triplet PES) but the gradient never vanished.
51. Heully, J.-L., Alary, F., and Boggio-Pasqua, M. J. Chem. Phys. 2009, 131, 184308
52. Treadway, J. A., Strouse, G. F., Ruminski, R. R., and Meyer, T. J. Inorg. Chem. 2001, 40, 4508-4509
53. Bergman, S. D., Gut, D., Kol, M., Sabatini, C., Barbieri, A., and Barigelletti, F. Inorg. Chem. 2005, 44, 7943-7950
54. Adams, C. J., Fey, N., and Weinstein, J. A. Inorg. Chem. 2006, 45, 6105-6107
55. Nonat, A. M., Quinn, S. J., and Gunnlaugsson, T. Inorg. Chem. 2009, 48, 4646-4648
56. Chen, J.-L., Chi, Y., Chen, K., Cheng, Y.-M., Chung, M.-W., Yu, Y.-C., Lee, G.-H., Chou, P.-T., and Shu, C.-F. Inorg. Chem. 2010, 49, 823-832
57. Kirsch-De Mesmaeker, A., Lecomte, J.-P., and Kelly, J. M. Top. Curr. Chem. 1996, 177, 25-76
58. Bijeire, L., Elias, B., Souchard, J.-P., Gicquel, E., Moucheron, C., Kirsch-De Mesmaeker, A., and Vicendo, P. Biochemistry 2006, 45, 6160-6169
59. Boggio-Pasqua, M., Vicendo, P., Oubal, M., Alary, F., and Heully, J.-L. Chem. - Eur. J. 2009, 15, 2759-2762
60. Pierloot, K. Mol. Phys. 2003, 101, 2083-2094
61. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023