Density-functional analysis of the electronic structure of tris-bipyridyl Ru(II) sensitisers

Inorganica Chimica Acta

Volumn 363, Issue 8, 2010, Pages 1627-1638

  Wilson, Gregory J ^a   Will, Geoffrey D ^a  

^a QUEENSLAND UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

Bipyridyl; DFT; DSC; Excited state; Ruthenium; Surface sensitiser; Transitions

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DYE-SENSITIZED SOLAR CELLS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; EQUIVALENCE CLASSES; EXCITED STATES; GASES; LIGANDS; MOLECULAR ORBITALS; ORGANOMETALLICS; RUTHENIUM; SOLVENTS; SUBSTRATES; ULTRAVIOLET SPECTROSCOPY;

BIPYRIDYL; CHARGE TRANSFER PHENOMENA; INHOMOGENEOUS DISTRIBUTION; MOLECULAR ORBITAL ENERGY; SEMICONDUCTOR SUBSTRATE; SENSITISER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV-VIS ABSORPTION SPECTRA;

RUTHENIUM COMPOUNDS;

EID: 77950857554     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2010.01.002     Document Type: Article

References (51)

1. O'Regan B., and Grätzel M. Nature 353 (1991) 737
2. Kalyanasundaram K., and Nazeeruddin M.K. Chem. Phys. Lett. 193 (1992) 292
3. Anderson P.A., Strouse G.F., Treadway J.A., Keene F.R., and Meyer T.J. Inorg. Chem. 33 (1994) 3863
4. Anderson P.A., Keene F.R., Meyer T.J., Moss J.A., Strouse G.F., and Treadway J.A. J. Chem. Soc., Dalton Trans. (2002) 3820
5. Nazeeruddin M.K., Kay A., Rodicio I., Humphrybaker R., Muller E., Liska P., Vlachopoulos N., and Grätzel M. J. Am. Chem. Soc. 115 (1993) 6382
6. Hagfeldt A., and Grätzel M. Chem. Rev. 95 (1995) 49
7. Fantacci S., De Angelis F., and Selloni A. J. Am. Chem. Soc. 125 (2003) 4381
8. Zabri H., Gillaizeau I., Bignozzi C.A., Caramori S., Charlot M.F., Cano-Boquera J., and Odobel F. Inorg. Chem. 42 (2003) 6655
9. Nazeeruddin M.K., De Angelis F., Fantacci S., Selloni A., Viscardi G., Liska P., Ito S., Takeru B., and Grätzel M. J. Am. Chem. Soc. 127 48 (2005) 16835
10. Persson P., and Lundqvist M.J. J. Phys. Chem. B 109 (2005) 11918
11. De Angelis F., Fantacci S., Selloni A., Nazeeruddin M.K., and Grätzel M. J. Am. Chem. Soc 129 46 (2007) 14156
12. De Angelis F., Fantacci S., Selloni A., Grätzel M., and Nazeeruddin M.K. Nano Lett. 7 10 (2007) 3189
13. Will G., Boschloo G., Rao S.N., and Fitzmaurice D. J. Phys. Chem. B 103 (1999) 8067
14. Odobel F., Blart E., Lagree M., Villieras M., Boujtita H., El Murr N., Caramori S., and Alberto Bignozzi C. J. Mater. Chem. 13 (2003) 502
15. Vlachopoulos N., Liska P., Augustynski J., and Grätzel M. J. Am. Chem. Soc. 110 (1988) 1216
16. Seddon E.A., and Seddon K.R. In: Clark R.J.H. (Ed). Topics in Inorganic and General Chemistry, Mono. 19: The Chemistry of Ruthenium (1984), Elsevier 414-475
17. Juris A., Balzani V., Barigelletti F., Campagna S., Belser P., and von Zelewsky A. Coord. Chem. Rev. 84 (1988) 85
18. Seddon E.A., and Seddon K.R. In: Clark R.J.H. (Ed). Topics in Inorganic and General Chemistry, Mono. 19: The Chemistry of Ruthenium (1984), Elsevier 1173-1205
19. Crosby G.A., and Watts R.J. J. Am. Chem. Soc. 93 (1971) 3184
20. Pechy P., Rotzinger F.P., Nazeeruddin M.K., Kohle O., Zakeeruddin S.M., Humphry-Baker R., and Grätzel M. J. Chem. Soc., Chem. Commun. (1995) 65
21. Gillaizeau-Gauthier I., Odobel F., Alebbi M., Argazzi R., Costa E., Bignozzi C.A., Qu P., and Meyer G.J. Inorg. Chem. 40 (2001) 6073
22. Nazeeruddin M.K., Kalyanasundaram K., and Grätzel M. Inorg. Synth. 32 (1998) 181
23. Yan S.G., Prieskorn J.S., Kim Y.J., and Hupp J.T. J. Phys. Chem. B 104 (2000) 10871
24. Wilson G.J. Physical and Chemical Sciences (2001), Queensland University of Technology, Brisbane 152
25. Bruno I.J., Cole J.C., Edgington P.R., Kessler M.K., Macrae C.F., McCabe P., Pearson J., and Taylor R. Acta Crystallogr. B58 (2002) 389
26. Farrugia L.J. J. Appl. Crystallogr. 30 (1997) 565
27. v3.6 ed., Persistence of Vision Pvt. Ltd., Williamstown, Victoria, Australia, 2004, retrieved from .
28. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.J.A., Vreven T., Kudin 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., 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 B.05 (2003), Gaussian Inc., Pittsburgh, PA
29. Becke A.D. J. Chem. Phys. 98 (1993) 5648
30. Lee C., Yang W., and Parr R.G. Phys. Rev. B: Condens. Matter Mater. Phys. 37 (1988) 785
31. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
32. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1-28
33. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
34. Wadt W.R., and Hay P.J. J. Chem. Phys. 82 (1985) 284
35. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
36. Gorelsky S.I., and Lever A.B.P. J. Organomet. Chem. 635 (2001) 187
37. Stoyanov S.R., Villegas J.M., and Rillema D.P. Inorg. Chem. 41 (2002) 2941
38. Orgel L.E. J. Chem. Soc. Abs. (1961) 3683
39. Gorelsky S.I., Dodsworth E.S., Lever A.B.P., and Vlcek A.A. Coord. Chem. Rev. 174 (1998) 469
40. Pourtois G., Beljonne D., Moucheron C., Schumm S., Kirsch-De Mesmaeker A., Lazzaroni R., and Bredas J.L. J. Am. Chem. Soc. 126 (2004) 683
41. Kober E.M., and Meyer T.J. Inorg. Chem. 21 (1982) 3967
42. Toma H.E., Serrasqueiro R.M., Rocha R.C., Demets G.J.F., Winnischofer H., Araki K., Ribeiro P.E.A., and Donnici C.L. J. Photochem. Photobiol., A 135 (2000) 185
43. Hager G.D., and Crosby G.A. J. Am. Chem. Soc. 97 (1975) 7031
44. Hager G.D., Watts R.J., and Crosby G.A. J. Am. Chem. Soc. 97 (1975) 7037
45. Nazeeruddin M.K., Pechy P., Renouard T., Zakeeruddin S.M., Humphry-Baker R., Comte P., Liska P., Cevey L., Costa E., Shklover V., Spiccia L., Deacon G.B., Bignozzi C.A., and Grätzel M. J. Am. Chem. Soc. 123 (2001) 1613
46. Calzaferri G., and Rytz R. J. Phys. Chem. 99 (1995) 12141
47. Broo A., and Lincoln P. Inorg. Chem. 36 (1997) 2544
48. Guillemoles J.-F., Barone V., Joubert L., and Adamo C. J. Phys. Chem. A 106 (2002) 11354
49. Monat J.E., Rodriguez J.H., and McCusker J.K. J. Phys. Chem. A 106 (2002) 7399
50. Crosby G.A. Acc. Chem. Res. 8 (1975) 231
51. S.I. Gorelsky, swizard Program, Revision 4.6, .