메뉴 건너뛰기




Volumn 1019, Issue 1, 2013, Pages 94-100

DFT/TD-DFT studies on structural and spectroscopic properties of metalloporphyrin complexes: A design of ruthenium porphyrin photosensitizer

Author keywords

Absorption spectra; DSSCs; Metalloporphyrin; Ruthenium sensitizer; TD DFT calculation

Indexed keywords


EID: 84881235129     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.07.006     Document Type: Article
Times cited : (14)

References (48)
  • 1
    • 72849124207 scopus 로고    scopus 로고
    • Recent advances in sensitized mesoscopic solar cells
    • Gratzel M. Recent advances in sensitized mesoscopic solar cells. Accounts Chem. Res. 2009, 42:1788-1798.
    • (2009) Accounts Chem. Res. , vol.42 , pp. 1788-1798
    • Gratzel, M.1
  • 4
    • 77955472034 scopus 로고    scopus 로고
    • Porphyrins as molecular electronic components of functional devices
    • Jurow M., Schuckman A.E., Batteas J.D., Drain C.M. Porphyrins as molecular electronic components of functional devices. Coord. Chem. Rev. 2010, 254:2297-2310.
    • (2010) Coord. Chem. Rev. , vol.254 , pp. 2297-2310
    • Jurow, M.1    Schuckman, A.E.2    Batteas, J.D.3    Drain, C.M.4
  • 5
    • 72849106770 scopus 로고    scopus 로고
    • Large pi-aromatic molecules as potential sensitizers for highly efficient dye-sensitized solar cells
    • Imahori H., Umeyama T., Ito S. Large pi-aromatic molecules as potential sensitizers for highly efficient dye-sensitized solar cells. Account Chem. Res. 2009, 42:1809-1818.
    • (2009) Account Chem. Res. , vol.42 , pp. 1809-1818
    • Imahori, H.1    Umeyama, T.2    Ito, S.3
  • 7
    • 66349102515 scopus 로고    scopus 로고
    • Self-organized porphyrinic materials
    • Drain C.M., Varotto A., Radivojevic I. Self-organized porphyrinic materials. Chem. Rev. 2009, 109:1630-1658.
    • (2009) Chem. Rev. , vol.109 , pp. 1630-1658
    • Drain, C.M.1    Varotto, A.2    Radivojevic, I.3
  • 9
    • 0035891138 scopus 로고    scopus 로고
    • Photoelectrochemical cells
    • Gratzel M. Photoelectrochemical cells. Nature 2001, 414:338-344.
    • (2001) Nature , vol.414 , pp. 338-344
    • Gratzel, M.1
  • 15
  • 16
    • 80051678362 scopus 로고    scopus 로고
    • Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(ii) photosensitizer and its derivatives for solar energy cell: a density functional study
    • Pan Q.-J., Guo Y.-R., Li L., Odoh S.O., Fu H.-G., Zhang H.-X. Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(ii) photosensitizer and its derivatives for solar energy cell: a density functional study. Phys. Chem. Chem. Phys. 2011, 13:14481-14490.
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 14481-14490
    • Pan, Q.-J.1    Guo, Y.-R.2    Li, L.3    Odoh, S.O.4    Fu, H.-G.5    Zhang, H.-X.6
  • 18
    • 74549145199 scopus 로고    scopus 로고
    • Cyclic tetrapyrrole based molecules for dye-sensitized solar cells
    • Wang X.-F., Tamiaki H. Cyclic tetrapyrrole based molecules for dye-sensitized solar cells. Energy Environ. Sci. 2010, 3:94-106.
    • (2010) Energy Environ. Sci. , vol.3 , pp. 94-106
    • Wang, X.-F.1    Tamiaki, H.2
  • 19
    • 19744372705 scopus 로고    scopus 로고
    • Dye-sensitized solar cells using a chlorophyll a derivative as the sensitizer and carotenoids having different conjugation lengths as redox spacers
    • Wang X.F., Xiang J.F., Wang P., Koyama Y., Yanagida S., Wada Y., Hamada K., Sasaki S., Tamiaki H. Dye-sensitized solar cells using a chlorophyll a derivative as the sensitizer and carotenoids having different conjugation lengths as redox spacers. Chem. Phys. Lett. 2005, 408:409-414.
    • (2005) Chem. Phys. Lett. , vol.408 , pp. 409-414
    • Wang, X.F.1    Xiang, J.F.2    Wang, P.3    Koyama, Y.4    Yanagida, S.5    Wada, Y.6    Hamada, K.7    Sasaki, S.8    Tamiaki, H.9
  • 20
    • 0001065383 scopus 로고    scopus 로고
    • Electron injection and recombination in dye sensitized nanocrystalline titanium dioxide films: a comparison of ruthenium bipyridyl and porphyrin sensitizer dyes
    • Tachibana Y., Haque S.A., Mercer I.P., Durrant J.R., Klug D.R. Electron injection and recombination in dye sensitized nanocrystalline titanium dioxide films: a comparison of ruthenium bipyridyl and porphyrin sensitizer dyes. J. Phys. Chem. B 2000, 104:1198-1205.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 1198-1205
    • Tachibana, Y.1    Haque, S.A.2    Mercer, I.P.3    Durrant, J.R.4    Klug, D.R.5
  • 22
    • 77956499754 scopus 로고    scopus 로고
    • Highly efficient mesoscopic dye-sensitized solar cells based on donor-acceptor-substituted porphyrins
    • Bessho T., Zakeeruddin S.M., Yeh C.-Y., Diau E.W.-G., Gratzel M. Highly efficient mesoscopic dye-sensitized solar cells based on donor-acceptor-substituted porphyrins. Angew. Chem. Int. Ed. 2010, 49:6646-6649.
    • (2010) Angew. Chem. Int. Ed. , vol.49 , pp. 6646-6649
    • Bessho, T.1    Zakeeruddin, S.M.2    Yeh, C.-Y.3    Diau, E.W.-G.4    Gratzel, M.5
  • 23
    • 70449472907 scopus 로고    scopus 로고
    • Design and characterization of highly efficient porphyrin sensitizers for green see-through dye-sensitized solar cells
    • Lu H.P., Mai C.L., Tsia C.Y., Hsu S.J., Hsieh C.P., Chiu C.L., Yeh C.Y., Diau E.W.G. Design and characterization of highly efficient porphyrin sensitizers for green see-through dye-sensitized solar cells. Phys. Chem. Chem. Phys. 2009, 11:10270-10274.
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 10270-10274
    • Lu, H.P.1    Mai, C.L.2    Tsia, C.Y.3    Hsu, S.J.4    Hsieh, C.P.5    Chiu, C.L.6    Yeh, C.Y.7    Diau, E.W.G.8
  • 24
    • 60849133342 scopus 로고    scopus 로고
    • Novel zinc porphyrin sensitizers for dye-sensitized solar cells: synthesis and spectral, electrochemical, and photovoltaic properties
    • Lee C.W., Lu H.P., Lan C.M., Huang Y.L., Liang Y.R., Yen W.N., Liu Y.C., Lin Y.S., Diau E.W.G., Yeh C.Y. Novel zinc porphyrin sensitizers for dye-sensitized solar cells: synthesis and spectral, electrochemical, and photovoltaic properties. Chem. Eur. J. 2009, 15:1403-1412.
    • (2009) Chem. Eur. J. , vol.15 , pp. 1403-1412
    • Lee, C.W.1    Lu, H.P.2    Lan, C.M.3    Huang, Y.L.4    Liang, Y.R.5    Yen, W.N.6    Liu, Y.C.7    Lin, Y.S.8    Diau, E.W.G.9    Yeh, C.Y.10
  • 25
    • 0000189651 scopus 로고
    • Density-functional thermochemistry.3. The role of exact exchange
    • Becke A.D. Density-functional thermochemistry.3. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 26
    • 0345491105 scopus 로고
    • Development of the colle-salvetti correlation-energy formula into a functional of the electron-density
    • Lee C.T., Yang W.T., Parr R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37:785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.T.1    Yang, W.T.2    Parr, R.G.3
  • 27
    • 27344448074 scopus 로고
    • Ab initio effective core potentials for molecular calculations - potentials for K to Au including the outermost core orbitals
    • Hay P.J., Wadt W.R. Ab initio effective core potentials for molecular calculations - potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82:299-310.
    • (1985) J. Chem. Phys. , vol.82 , pp. 299-310
    • Hay, P.J.1    Wadt, W.R.2
  • 28
    • 0006073669 scopus 로고
    • Ab initio effective core potentials for molecular calculations - potentials for main group elements Na to Bi
    • Wadt W.R., Hay P.J. Ab initio effective core potentials for molecular calculations - potentials for main group elements Na to Bi. J. Chem. Phys. 1985, 82:284-298.
    • (1985) J. Chem. Phys. , vol.82 , pp. 284-298
    • Wadt, W.R.1    Hay, P.J.2
  • 29
    • 77955954565 scopus 로고    scopus 로고
    • Spectral and redox properties of zinc porphyrin core dendrimers with triarylamines as dendron
    • Huang C.Y., Su Y.O. Spectral and redox properties of zinc porphyrin core dendrimers with triarylamines as dendron. Dalton Trans. 2010, 39:8306-8312.
    • (2010) Dalton Trans. , vol.39 , pp. 8306-8312
    • Huang, C.Y.1    Su, Y.O.2
  • 31
    • 0000326813 scopus 로고
    • Crystal and molecular structure of the silver(II) and zinc(II) derivatives of meso-tetraphenylporphyrin. An exploration of crystal-packing effects on bond distance
    • Scheidt W.R., Mondal J.U., Eigenbrot C.W., Adler A., Radonovich L.J., Hoard J.L. Crystal and molecular structure of the silver(II) and zinc(II) derivatives of meso-tetraphenylporphyrin. An exploration of crystal-packing effects on bond distance. Inorg. Chem. 1986, 25:795-799.
    • (1986) Inorg. Chem. , vol.25 , pp. 795-799
    • Scheidt, W.R.1    Mondal, J.U.2    Eigenbrot, C.W.3    Adler, A.4    Radonovich, L.J.5    Hoard, J.L.6
  • 32
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 33
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation-energy
    • Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation-energy. Phys. Rev. B 1992, 45:13244-13249.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 34
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • 78 (1997) 1396-1396.
    • J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple (vol 77, pg 3865, 1996), Phys. Rev. Lett., 78 (1997) 1396-1396.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 35
    • 84962359221 scopus 로고    scopus 로고
    • Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
    • Cossi M., Barone V., Cammi R., Tomasi J. Ab initio study of solvated molecules: a new implementation of the polarizable continuum model. Chem. Phys. Lett. 1996, 255:327-335.
    • (1996) Chem. Phys. Lett. , vol.255 , pp. 327-335
    • Cossi, M.1    Barone, V.2    Cammi, R.3    Tomasi, J.4
  • 36
    • 84962349001 scopus 로고    scopus 로고
    • Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
    • Cossi M., Rega N., Scalmani G., Barone V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 2003, 24:669-681.
    • (2003) J. Comput. Chem. , vol.24 , pp. 669-681
    • Cossi, M.1    Rega, N.2    Scalmani, G.3    Barone, V.4
  • 37
    • 11744322674 scopus 로고
    • Energy-adjusted abinitio pseudopotentials for the 2nd and 3rd row transition-elements
    • Andrae D., Haussermann U., Dolg M., Stoll H., Preuss H. Energy-adjusted abinitio pseudopotentials for the 2nd and 3rd row transition-elements. Theor. Chim. Acta 1990, 77:123-141.
    • (1990) Theor. Chim. Acta , vol.77 , pp. 123-141
    • Andrae, D.1    Haussermann, U.2    Dolg, M.3    Stoll, H.4    Preuss, H.5
  • 38
    • 0041857031 scopus 로고
    • Relativistic and correlation-effects for element 105 (Hahnium, Ha) - a comparative-study of M and Mo (M=Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
    • Dolg M., Stoll H., Preuss H., Pitzer R.M. Relativistic and correlation-effects for element 105 (Hahnium, Ha) - a comparative-study of M and Mo (M=Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials. J. Phys. Chem. 1993, 97:5852-5859.
    • (1993) J. Phys. Chem. , vol.97 , pp. 5852-5859
    • Dolg, M.1    Stoll, H.2    Preuss, H.3    Pitzer, R.M.4
  • 39
    • 0031209054 scopus 로고    scopus 로고
    • A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics
    • Cances E., Mennucci B., Tomasi J. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 1997, 107:3032-3041.
    • (1997) J. Chem. Phys. , vol.107 , pp. 3032-3041
    • Cances, E.1    Mennucci, B.2    Tomasi, J.3
  • 40
    • 84961979198 scopus 로고    scopus 로고
    • Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries
    • Mennucci B., Tomasi J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 1997, 106:5151-5158.
    • (1997) J. Chem. Phys. , vol.106 , pp. 5151-5158
    • Mennucci, B.1    Tomasi, J.2
  • 41
    • 0032502372 scopus 로고    scopus 로고
    • Ab initio study of ionic solutions by a polarizable continuum dielectric model
    • Cossi M., Barone V., Mennucci B., Tomasi J. Ab initio study of ionic solutions by a polarizable continuum dielectric model. Chem. Phys. Lett. 1998, 286:253-260.
    • (1998) Chem. Phys. Lett. , vol.286 , pp. 253-260
    • Cossi, M.1    Barone, V.2    Mennucci, B.3    Tomasi, J.4
  • 43
    • 84881220650 scopus 로고    scopus 로고
    • From Wikipedia, the free encyclopedia.
    • From Wikipedia, the free encyclopedia. http://www.en.wikipedia.org/wiki/Ionic_radius.
  • 46
    • 84962418053 scopus 로고    scopus 로고
    • Absorption spectrum and solvatochromism of the Ru(4,4 '-COOH-2,2 '-bPY)(2)(NCS)(2) molecular dye by time dependent density functional theory
    • Fantacci S., De Angelis F., Selloni A. Absorption spectrum and solvatochromism of the Ru(4,4 '-COOH-2,2 '-bPY)(2)(NCS)(2) molecular dye by time dependent density functional theory. J. Am. Chem. Soc. 2003, 125:4381-4387.
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 4381-4387
    • Fantacci, S.1    De Angelis, F.2    Selloni, A.3
  • 47
    • 84881240127 scopus 로고    scopus 로고
    • Theoretical studies on structural and spectroscopic properties of iminocoumarin-based probe and its metal complexation: an implication for fluorescence probe
    • Guo Y.-R., Li X.-R., Zhang M.-J., Pan Q.-J. theoretical studies on structural and spectroscopic properties of iminocoumarin-based probe and its metal complexation: an implication for fluorescence probe. Dalton Trans. 2013, 10.1039/C1033DT51367J.
    • (2013) Dalton Trans.
    • Guo, Y.-R.1    Li, X.-R.2    Zhang, M.-J.3    Pan, Q.-J.4
  • 48
    • 35948959856 scopus 로고    scopus 로고
    • Development of an iminocoumarin-based zinc sensor suitable for ratiometric fluorescence imaging of neuronal zinc
    • Komatsu K., Urano Y., Kojima H., Nagano T. Development of an iminocoumarin-based zinc sensor suitable for ratiometric fluorescence imaging of neuronal zinc. J. Am. Chem. Soc. 2007, 129:13447-13454.
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 13447-13454
    • Komatsu, K.1    Urano, Y.2    Kojima, H.3    Nagano, T.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.