IR, Raman and UV-vis spectra of the Ru(II) cyano complexes studied by DFT

Molecular Simulation

Volumn 37, Issue 8, 2011, Pages 670-677

  Minaev, B ^a   Minaeva, V ^a   Baryshnikov, G ^a   Girtu, M ^b   Agren, H ^c  

^a CHERKASY NATIONAL UNIVERSITY   (Ukraine)

^b OVIDIUS UNIVERSITY   (Romania)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

density functional; IR and Raman spectra; Ru complexes; solar cell

Indexed keywords

ABSORPTION EFFICIENCY; BIPYRIDINE LIGANDS; BIPYRIDINES; BLACK DYE; CHLOROPHYLL DERIVATIVE; CYANOCOMPLEXES; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; ELECTRON TRANSFER RATES; ESSENTIAL COMPONENT; EXTERNAL CIRCUITS; GLOBAL ENERGY; INCIDENT PHOTON-TO-CURRENT CONVERSION EFFICIENCIES; INTERMOLECULAR INTERACTIONS; IR AND RAMAN SPECTRA; METAL-ORGANIC; NANOCRYSTALLINE SOLAR CELLS; NANOCRYSTALLINE SURFACES; NANOCRYSTALLINE TIO2; ORGANIC ELECTRONICS; PHOTOELECTRIC EFFECT; PHOTOVOLTAIC DEVICES; PHOTOVOLTAIC TECHNOLOGY; POLYNUCLEAR COMPLEXES; REDOX SYSTEMS; ROMANIA; RU-COMPLEXES; SOLAR PHOTONS; SOLAR SPECTRUM; UV-VIS SPECTRA; VIBRATIONAL ANALYSIS; VIBRONIC MIXING; VIBRONIC PERTURBATIONS; WAVELENGTH REGIONS;

ABSORPTION SPECTROSCOPY; ANTENNA GROUNDS; CHLOROPHYLL; COMPLEXATION; CONVERSION EFFICIENCY; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY HARVESTING; EXCITED STATES; METAL IONS; MULTIPHOTON PROCESSES; NANOSTRUCTURED MATERIALS; PHOTONS; PHOTOVOLTAIC EFFECTS; PORPHYRINS; RAMAN SPECTROSCOPY; REDOX REACTIONS; RUTHENIUM; RUTHENIUM ALLOYS; RUTHENIUM COMPOUNDS; SEMICONDUCTOR DEVICES;

SOLAR POWER GENERATION;

EID: 79960667351     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.497921     Document Type: Conference Paper

References (25)

1. A. Hagfeldt and M. Gratzel, Molecular photo voltaics, Acc. Chem. Res. 33 (2000), pp. 269-277.
2. J.E. Monat, J.H. Rodriguez, and J.K. McCusker, Ground- and excited-state electronic structures of the solar cell sensitizer bis(4,4' -dicarboxylato-2,2' -bipyridine)bis(isothiocyanato)rutheniu- m(II), J. Phys. Chem. A 106 (2002), pp. 7399-7406. (Pubitemid 35382584)
3. B. Minaev, V. Minaeva, and O. Vahtras, Electronic structure and spectra of dyesfor sensitizing nanocrystalline solar cells, in Nano- Sol-Net International Symposium: Trends in Organic Electronics andHybridPhotovoltaic's, Constanta, Romania, 2008.
4. 2 solar cells, J. Mol. Struct. 658 (2003), pp. 25-32. (Pubitemid 37093170)
5. B. Minaev, V. Minaeva, and H. Agren, Theoretical study of the cyclometalated iridium(III) complexes used as chromophores for organic light-emitting diodes, J. Phys. Chem. A 113 (2009), pp. 726-735.
6. A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993), pp. 5648-5653.
7. K. Burke, J. Werschnik, and E.K.U. Gross, Time-dependent density functional theory: Past, present, andfuture, J. Chem. Phys. 123 (2005), 062206.
8. C. Lee, W. Yang, and R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into afunctional of the electron density, Phys. Rev. 37 (1988), pp. 785-789.
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, MA. Robb, J.R. Cheeseman, JA. 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, GA. 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, GA. 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, 1. Komaromi, R.L. Martin, D.J. Fox, T. Keith, MA. 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 C.02, Gaussian, Inc., Wallingford, CT, 2004.
10. Y.M. Jang, S. Nam, J.W. Lim, H.J. Yeo, and M.S. Lee, Resonance Raman scattering and surface-enhanced resonance Raman scattering of Ru(II) complexes, Bull. Korean Chem. Soc. 19 (1998), pp. 372-375.
11. Y.M. Jang, J.W. Lim, E.R. Kim, H. Lee, and M.S. Lee, Surface- enhanced Raman scattering of ruthenium (II) complex adsorbed on silvercolloid, Bull. Korean Chem. Soc. 22 (2001), pp. 318-320. (Pubitemid 32458412)
12. T.J. Dines and R.D. Peacock, Surface-enhanced resonance Raman spectroscopy of iron(II) and ruthenium(II) bipyridyl complexes adsorbed on silver sols, J. Chem. Soc. Faraday Trans. 1 84 (1988), pp. 3445-3458.
13. L.J. Bellamy, The Infrared Spectra ofComplexMolecules, Chapman & Hall, London, 1975.
14. J.-F. Guillemoles, V. Barone, L. Joubert, and C. Adamo, A theoretical investigation of the ground and excited states of selected Ru and Os polypyridyl molecular dyes, J. Phys. Chem. A 106 (2002), pp. 11354-11360. (Pubitemid 35437528)
15. TA. Heimer, CA. Bignozzi, and G.J. Meyer, Molecular level photovoltaics: The electrooptical properties of metal cyanide complexes anchored to titanium dioxide, J. Phys. Chem. 97 (1993), pp. 11987-11994.
16. M. Muniz-Miranda, Surface enhanced Raman scattering of 2,2'- bipyridine adsorbed on smooth nickel surfaces, J. Raman Spectrosc. 31 (2000), pp. 637-639.
17. C.P. Timpson, CA. Bignozzi, B.P. Sullivan, E.M. Kober, and T.J. Meyer, Influence of solvent on the spectroscopic properties of cyano complexes of ruthenium(II), J. Phys. Chem. 100 (1996), pp. 2915-2925. (Pubitemid 126789094)
18. E. Gastellucci, L. Angeloni, N. Neto, and G. Sbrana, IR and Raman spectra of A 2,2'-bipyridine single crystal: Internal modes, Chem. Phys. 43 (1979), pp. 365-373.
19. J.S. Strukl and J.L. Walter, Infrared and Raman spectra of heterocyclic compounds-III: The infrared studies and normal vibrations of 2,2'-bipyridine, Spectrochimica Acta Part A: Mol. Spectrosc. 27 (1971), pp. 209-221.
20. J.S. Strukl and J.L. Walter, Infrared and Raman spectra of heterocyclic compounds - IV: The infrared studies and normal vibrations of some 1:1 transition metal complexes of 2,2'-bipyridine, Spectrochimica Acta Part A: Mol. Spectrosc. 27 (1971), pp. 223-238.
21. P. Matejka, J. Stavek, K. Volka, and B. Schrader, Near-infrared surface-enhanced Raman scattering spectra of heterocyclic and aromatic species adsorbed on TLC plates activated with silver, Appl. Spectrosc. 50 (1996), pp. 409-414. (Pubitemid 126593118)
22. I. Srnova, B. Vlekova, and V. Baumruk, Enhanced Raman spectra of 2,2'-bipyridine adsorbed on aggregated palladium colloidal particles, J. Mol. Struct. 410-411 (1997), pp. 201-203. (Pubitemid 27324224)
23. 4] family: Structural, electrochemical and photophysicalproperties, Dalton Trans. 1 (2006), pp. 39-50.
24. T.L. Easun, M.D. Ward, W.Z. Alsindi, and X.-Z. Sun, Solvent-based switching of photophysical properties of polynuclear complexes, Central Laser Facility Annual Report - Chemistry (2004/2005), pp. 125-126.
25. P. Falaras, Synergetic effect of carboxylic acid functional groups andfractal surface characteristics for efficient dye sensitization of titaniumoxide,Sol.Energ.Mater.Sol. Cells53 (1998),pp. 163 - 175. (Pubitemid 128413808)