Density-functional study of luminescence in polypyridine ruthenium complexes

Journal of Photochemistry and Photobiology A: Chemistry

Volumn 276, Issue , 2014, Pages 8-15

  Muhavini Wawire, C ^a,b   Jouvenot, Damien ^b   Loiseau, Frédérique ^b   Baudin, Pablo ^b   Liatard, Sébastien ^b   Njenga, Lydia ^c   Kamau, Geoffrey N ^c   Casida, Mark E ^b  

^a CATHOLIC UNIVERSITY OF EASTERN AFRICA   (Kenya)

^b UNIVERSITÉ JOSEPH FOURIER   (France)

^c UNIVERSITY OF NAIROBI   (Kenya)

Author keywords

DFT; Luminescence; Polypyridine ruthenium complexes; TD DFT

Indexed keywords

EID: 84891751104     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2013.10.018     Document Type: Article

References (52)

1. J.-P. Sauvage, J.-P. Collin, J.-C. Chambron, S. Guillerez, C. Coudret, V. Balzani, F. Barigelletti, L.D. Cola, and L. Flamigni Ruthenium(II) and osmium(II) bis(terpyridine) complexes in covalently-linked multicomponent systems: synthesis, electrochemical behavior, absorption spectra, and photochemical and photophysical properties Chem. Rev. 94 1994 993
2. 2 films Nature 353 1991 737
3. M. Grätzel Perspectives for dye-sensitized nanocrystalline solar cells Prog. Photovoltaics 8 2000 171
4. M. Grätzel Photoelectrochemical cells Nature 414 2001 338
5. M. Grätzel, R.A.J. Janssen, D.A. Mitzi, and E.H. Sargent Materials interface engineering for solution-processed photovoltaics Nature 488 2012 304
6. A. Juris, V. Balzani, F. Barigelletti, S. Campagna, P. Belser, and A.V. Zelewsky Ru(II) polypyridine complexes: photophysics, photochemistry, electrochemistry, and chemiluminescence Coord. Chem. Rev. 84 1988 85
7. E.A. Medlycott, and G.S. Hanan Designing tridentate ligands for ruthenium(II) complexes with prolonged room temperature luminescence lifetimes Chem. Soc. Rev. 34 2005 133
8. II- polypyridine complex for rod-like molecular arrays J. Am. Chem. Soc. Commun. 128 2006 12616
9. 6 transition metal complexes by DFT techniques Coord. Chem. Rev. 251 2007 258
10. 2: experiment and explanation based on electronic structure theory J. Phys. Chem. A 111 2007 12891
11. V. Balzani, G. Bergamini, S. Campagna, and F. Puntoriero Photochemistry and photophysics of coordination compounds: overview and general concepts Top. Curr. Chem. 280 2007 1
12. J. Dinda, S. Liatard, J. Chauvin, D. Jouvenot, and F. Loiseau Electronic and geometrical manipulation of the excited state of bis-terdentate homo- and heteroleptic ruthenium complexes Dalton Trans. 40 2011 3683
13. S. Liatard Complexes de Ruthénium Bisterdentates pour la Réalisation d'Assemblages Photoactivables 2012 Université de Grenoble Grenoble, France (Ph.D. thesis)
14. B.N. Figgis, and M.A. Hitchman Ligand Field Theory and Its Applications 2000 Wiley-VCH New York
15. R.W. Harrigan, and G.A. Crosby Symmetry assignments of the lowest CT excited states of ruthenium (II) complexes via a proposed electronic coupling model J. Chem. Phys. 59 1973 3468
16. D.C. Baker, and G.A. Crosby Spectroscopic and magnetic evidence for multiple-state emission from tris(2,2′-bipyridine) ruthenium(II) sulfate Chem. Phys. 4 1974 428
17. F. Felix, J. Ferguson, H.U. Gudel, and A. Ludi Electronic spectra of M(bipy) 2 + 3 complexions (M = Fe, Ru and Os) Chem. Phys. Lett. 62 1979 153
18. 2; X-ray crystallographic determination J. Chem. Soc. Chem. Commun. 1979 1979 849
19. 2 sites Chem. Phys. 76 1983 45
20. 3 symmetry Inorg. Chem. 33 1994 3538
21. G. Calzaferri, and R. Rytz Electronic transition oscillator strength by the extended Hückel molecular orbital method J. Phys. Chem. 99 1995 12141
22. M. Buchs, and C. Daul Geometry optimization and excited states of tris(2,2′-bipyridine)ruthenium(II) using density functional theory Chimia 52 1998 163
23. S.I. Gorelsky, and A.B.P. Lever Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods J. Organomet. Chem. 635 2001 187
24. 2 through rigid-rod linkers J. Phys. Chem. B 108 2004 16642
25. M.J. Lundqvist, E. Galoppini, G.J. Meyer, and P. Persson Calculated optoelectronic properties of ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments J. Phys. Chem. A 111 2007 1487
26. 2+ by ruthenium(II) tetraphosphite complexes with different phosphite ligands J. Luminescence 129 2009 1260
27. 2+ J. Chem. Phys. 131 2009 184308
28. 2+ in aqueous solution Chem. Eur. J. 16 2010 5889
29. I. Tavernelli, B.F.E. Curchod, and U. Rothlisberger Nonadiabatic molecular dynamics with solvent effects: a LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water Chem. Phys. 391 2011 101
30. M.E. Casida Review: time-dependent density-functional theory for molecules and molecular solids J. Mol. Struct. (Theochem.) 914 2009 3
31. M.E. Casida, and M. Huix-Rotllant Progress in time-dependent density-functional theory Annu. Rev. Phys. Chem. 63 2012 287
32. M.E. Casida, B. Natarajan, and T. Deutsch Non-Born-Oppenheimer dynamics and conical intersections M.A.L. Marques, N. Maitra, F. Noguiera, E.K.U. Gross, A. Rubio, Fundamentals of Time-dependent Density-functional Theory. Lecture Notes in Physics, vol. 837 2011 Springer-Verlag 279 http://arxiv.org/abs/1102. 1849
33. 2+. A comparative study based on highly resolved and time-resolved spectra Coord. Chem. Rev. 159 1997 325
34. II complexes: a computational study J. Phys. Chem. 116 2012 1041
35. II complexes: a TD-DFT study Chem. Phys. 407 2012 76
36. 2+. Solvent effects J. Am. Chem. Soc. 105 1983 5583
37. J.R. Winkler, T.L. Netzel, C. Creutz, and N.J. Sutin Direct observation of metal-to-ligand charge-transfer (MLCT) excited states of pentaammineruthenium(II) complexes J. Am. Chem. Soc. 109 1987 2381
38. 2+ Inorg. Chem. 38 1999 3337
39. A. Amini, A. Harriman, and A. Mayeux The triplet excited state of ruthenium(II) bis(2,2′:6′, 2′-terpyridinen): comparison between theory and experiment Phys. Chem. Chem. Phys. 6 2004 1157
40. E. Jakubikova, R.L. Martin, and E.R. Batista Systematic study of modifications to ruthenium(II) polypyridine dyads for electron injection enhancement Inorg. Chem. 49 2010 2975
41. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision B.05 2003 Gaussian, Inc. Pittsburgh, PA
42. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648
43. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 1993 6671
44. C. Lee, W. Yang, and R. Parr Development of the Colle-Salvetti correlation energy formula into a functional of the electron density Phys. Rev. B 37 1988 785
45. G. Schaftenaar, and J.H. Noordik Molden: a pre- and post-processing program for molecular and electronic structures J. Comput. Aided Mol. Des. 14 2000 123
46. R.C. Hilborn Einstein coefficients, cross sections, f values, dipole moments and all that Am. J. Phys. 50 1982 982
47. R.C. Hilborn Erratum: "Einstein coefficients, cross sections, f values, dipole moments and all that" [Am. J. Phys. 50, 982 1982] Am. J. Phys. 51 1983 471
48. R.C. Hilborn Einstein coefficients, cross sections, f values, dipole moments, and all that, an updated version of Am Am. J. Phys. 50 1982 982 http://arxiv.org/abs/physics/020202
49. O.A. Borg, S.S.M.C. Godinho, M.J. Lundqvist, S. Lunell, and P. Persson Computational study of the lowest triplet state of ruthenium polypyridyl complexes used in artificial photosynthesis J. Phys. Chem. A 112 2008 4470
50. R. Hoffmann Solids and Surfaces A Chemist's View of Bonding in Extended Structures 1988 VCH Publishers New York
51. G. Wulfsberg Inorganic Chemistry 2000 University Science Books 55D Gate Five Road, Sausalito, CA 94965
52. K. Kasha Characterization of electronic transitions in complex molecules Discuss. Faraday Soc. 9 1950 14