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Volumn 11, Issue 9, 2010, Pages 1858-1862

Regeneration of oxidized organic photo-sensitizers in grätzel solar cells: Quantum-chemical portrait of a general mechanism

Author keywords

Density functional calculations; Dyes pigments; Electron transfer; Photochemistry; Reaction mechanisms

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; PHOTOCHEMICAL REACTIONS; PHOTOSENSITIZERS; SOLAR CELLS;

EID: 77953955118     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201000225     Document Type: Article
Times cited : (49)

References (55)
  • 2
    • 77953953859 scopus 로고    scopus 로고
    • Photosynthesis: Photochemistry and Photobiophysics
    • B. Ke, Photosynthesis: Photochemistry and Photobiophysics, Kluwer Academic, Dordrecht, 2001
    • (2001) Kluwer Academic, Dordrecht
    • Ke, B.1
  • 6
    • 41449107459 scopus 로고    scopus 로고
    • B. O'Regan, I. López Duarte, M. V. Martínez-Díaz, A. Forneli, J. Albero, A. Morandeira, E. Palomares, T. Torres, J. R. Durrant, J. Am. Chem. Soc. 2008, 130, 2906
    • J. Am. Chem. Soc , vol.2008 , pp. 130
    • O'Regan, B.1    López, I.2
  • 9
    • 39149128564 scopus 로고    scopus 로고
    • T. Meyer, Nature 2008, 451, 778
    • (2008) Nature , vol.451 , pp. 778
    • Meyer, T.1
  • 40
    • 77953949733 scopus 로고    scopus 로고
    • All calculations in ref. [11] were performed with the molecular system formally in the gas phase
    • All calculations in ref. [11] were performed with the molecular system formally in the gas phase.
  • 44
    • 77953946001 scopus 로고    scopus 로고
    • See ref. [15] regarding synthesis and evaluation of these dyes in working DSSCs
    • See ref. [15] regarding synthesis and evaluation of these dyes in working DSSCs.
  • 48
    • 77953919520 scopus 로고    scopus 로고
    • Calculations were carried out with M05-2X, PBE, and B3LYP functionals using the lacvp*+ basis set; B3LYP-based structures are reported in all figures. The accuracy of these DFT methods is sufficient for our purposes; see details in
    • Calculations were carried out with M05-2X, PBE, and B3LYP functionals using the lacvp*+ basis set; B3LYP-based structures are reported in all figures. The accuracy of these DFT methods is sufficient for our purposes; see details in
  • 50
    • 0001213712 scopus 로고    scopus 로고
    • See supporting information for full account of computational procedures and related references
    • L. A. Curtiss, K. Raghavachari, R. C. Redfern, J. A. Pople, J. Chem. Phys. 2000, 112, 7374. See supporting information for full account of computational procedures and related references.
    • (2000) J. Chem. Phys , vol.112 , pp. 7374
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, R.C.3    Pople, J.A.4
  • 51
    • 77953930663 scopus 로고    scopus 로고
    • Those are combined iodide p/p* and iodide CH bond interactions
    • Those are combined iodide p/p* and iodide CH bond interactions.
  • 52
    • 77953927371 scopus 로고    scopus 로고
    • The structure of the in-solvent (acetonitrile)optimized TPA+, I is fairly close to that of the gas-phase-optimized complex, although elongation of ionic bonds due to solvent effects is expected (see the SI for details)
    • The structure of the in-solvent (acetonitrile)optimized TPA+, I is fairly close to that of the gas-phase-optimized complex, although elongation of ionic bonds due to solvent effects is expected (see the SI for details).
  • 53
    • 77953921177 scopus 로고    scopus 로고
    • Although among all C atoms of the phenyl the one at the 4the position has the largest atomic spin density (0.14), I preferably interacts with C atoms at the 2nd and 6th positions (spin densities ca. 0.1), due to their proximity to the N atom with a significantly larger atomic spin density (0.36)
    • Although among all C atoms of the phenyl the one at the 4the position has the largest atomic spin density (0.14), I preferably interacts with C atoms at the 2nd and 6th positions (spin densities ca. 0.1), due to their proximity to the N atom with a significantly larger atomic spin density (0.36).
  • 54
    • 77953921785 scopus 로고    scopus 로고
    • Regarding L2, as well as L1, we have found D+, I adducts featuring direct interaction between iodide and the linking group (Figure S3 in the SI). All of those were reliably characterized as higher-energy conformers
    • Regarding L2, as well as L1, we have found D+, I adducts featuring direct interaction between iodide and the linking group (Figure S3 in the SI). All of those were reliably characterized as higher-energy conformers.
  • 55
    • 77953917874 scopus 로고    scopus 로고
    • See relevant references in the SI.
    • See relevant references in the SI.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.