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Volumn 131, Issue 32, 2009, Pages 11371-11380

Triplet excimer formation in platinum-based phosphors: A theoretical study of the roles of Pt-Pt bimetallic interactions and interligand π-π interactions

Author keywords

[No Author keywords available]

Indexed keywords

DIFLUOROPHENYL; EXCIMER FORMATION; EXCIMERS; EXCITED-STATES; GROUND-STATE; ISOLATED COMPOUNDS; PHOTOPHYSICAL PROPERTIES; THEORETICAL STUDY; TIME-DEPENDENT DFT;

EID: 68849093456     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809924t     Document Type: Article
Times cited : (121)

References (70)
  • 10
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    • Adamovich, V.; Brooks, J.; Tamayo, A.; M., A. A.; Djurovich, P. I.; D'Andrade, B. W.; Adachi, C.; Forrest, S. R.; Thompson, M. E. New J. Chem. 2002, 26, 1171.
    • (b) Adamovich, V.; Brooks, J.; Tamayo, A.; M., A. A.; Djurovich, P. I.; D'Andrade, B. W.; Adachi, C.; Forrest, S. R.; Thompson, M. E. New J. Chem. 2002, 26, 1171.
  • 49
    • 68849091568 scopus 로고    scopus 로고
    • Note that we employed B3LYP functional which is compatible with that in GAUSSIAN program.
    • Note that we employed B3LYP functional which is compatible with that in GAUSSIAN program.
  • 52
    • 68849119003 scopus 로고    scopus 로고
    • 1 optimized geometry of FPt1, the HOMO-LUMO energy gap is calculated with the RECP and basis set of ref 30 to be 3.64 eV, which is identical to the LANL2DZ result, and the differences for the triplet excitation energies are less than 0.05 eV.
    • 1 optimized geometry of FPt1, the HOMO-LUMO energy gap is calculated with the RECP and basis set of ref 30 to be 3.64 eV, which is identical to the LANL2DZ result, and the differences for the triplet excitation energies are less than 0.05 eV.
  • 55
    • 0037159393 scopus 로고    scopus 로고
    • Furche, F, Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433; TURBOMOLE version 5.9
    • (c) Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433; TURBOMOLE version 5.9.
  • 63
    • 17444380454 scopus 로고    scopus 로고
    • Natural transition orbitals
    • Allinger, N. L, Clark, T, Gasteiger, J, Kollman, P. A, Schaefer, H. F. I, Schreiner, P. R, Eds, John Wiley: Chichester, U.K
    • (b) Batista, E. R.; Martin, R. L., Natural transition orbitals. In Encyclopedia of Computational Chemistry, Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F. I., Schreiner, P. R., Eds.; John Wiley: Chichester, U.K., 2004.
    • (2004) Encyclopedia of Computational Chemistry, Schleyer, P , vol.R
    • Batista, E.R.1    Martin, R.L.2
  • 64
    • 68849117444 scopus 로고    scopus 로고
    • See Figure S1 in Supporting Information for the comparison between the conventional analysis based on frontier molecular orbitals and NTO analysis.
    • See Figure S1 in Supporting Information for the comparison between the conventional analysis based on frontier molecular orbitals and NTO analysis.
  • 65
    • 0032533083 scopus 로고    scopus 로고
    • i values such that their sum becomes unity and use these readjusted values in this study. (a) Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
    • i values such that their sum becomes unity and use these readjusted values in this study. (a) Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
  • 69
    • 68849103497 scopus 로고    scopus 로고
    • Various dimer structures have been obtained by rotating one of the Pt (II) molecules by 15° from 0 to 180°. Unfortunately, however, because of the triplet state stability issue, PES only for the dimers of θ = 15, 30, 76, 90, and 135° in addition to the syn and anti dimers are successfully characterized. In lieu of the θ = 75° dimer, the 76° one where pyridine- and difluorophenyl-ring are optimally superimposed is used.
    • Various dimer structures have been obtained by rotating one of the Pt (II) molecules by 15° from 0 to 180°. Unfortunately, however, because of the triplet state stability issue, PES only for the dimers of θ = 15, 30, 76, 90, and 135° in addition to the syn and anti dimers are successfully characterized. In lieu of the θ = 75° dimer, the 76° one where pyridine- and difluorophenyl-ring are optimally superimposed is used.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.