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Volumn 125, Issue 51, 2003, Pages 15964-15973

Hole Transfer in a C-Shaped Molecule: Conformational Freedom versus Solvent-Mediated Coupling

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; CONFORMATIONS; FREE ENERGY; MOLECULAR VIBRATIONS; ORGANIC SOLVENTS; REACTION KINETICS; SPECTROSCOPY;

EID: 0345733897     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0372917     Document Type: Article
Times cited : (18)

References (88)
  • 36
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    • -A configurations act as "virtual" states that enhance D*A coupling via superexchange. See: (a) McConnell, H. M. J. Chem. Phys. 1961, 35, 508.
    • (1961) J. Chem. Phys. , vol.35 , pp. 508
    • McConnell, H.M.1
  • 41
    • 0348168081 scopus 로고    scopus 로고
    • Ph.D. Thesis, Brown University
    • Nadeau, J. M. Ph.D. Thesis, Brown University, 2003.
    • (2003)
    • Nadeau, J.M.1
  • 48
    • 0346907517 scopus 로고
    • Birks, J. B., Ed.; John Wiley and Sons: New York
    • (c) Lippert, E. In Organic Molecular Photophysics; Birks, J. B., Ed.; John Wiley and Sons: New York, 1975; Vol. 2, pp 18-19.
    • (1975) Organic Molecular Photophysics , vol.2 , pp. 18-19
    • Lippert, E.1
  • 49
    • 0347538344 scopus 로고    scopus 로고
    • note
    • A CPK model of molecule I overlaps substantially with a CPK model of the 7 Å cleft, C-shaped molecule, 3, previously studied (see Scheme 5).8 A 7. 5 Å cavity radius accurately reproduced the experimental free energy data 3. Thus, a cavity radius of 6-7 Å is reasonable for 1.
  • 53
    • 0346277316 scopus 로고    scopus 로고
    • note
    • FC-max, was determined from a quadratic fit to the top 15% of the Franck-Condon line shape.
  • 59
    • 0346277317 scopus 로고    scopus 로고
    • NIST Chemistry WebBook, NIST Standard Reference Database Number 69 - March, 2003 Release. http://webbook.nist.gov/chemistry/.
    • (2003) NIST Standard Reference Database , vol.69
  • 60
    • 0346907515 scopus 로고    scopus 로고
    • note
    • (a) Vibrational modes and frequencies determined using the Hartree-Fock method and the 6-31G** basis set22b as implemented in TITAN.22c
  • 62
    • 0347538343 scopus 로고    scopus 로고
    • TITAN, Wavefunction, Inc., Irvine, CA
    • (c) TITAN, Wavefunction, Inc., Irvine, CA.
  • 65
    • 0346907516 scopus 로고    scopus 로고
    • note
    • 1 state in equilibrium with the CT state. The excited-state lifetime of the pyrene-spacer model, 2 (∼300 ns), and of the CT state of 1 (∼200 ns, detected at 520 nm) are both longer than the window used to resolve the initial fluorescence decays with picosecond photon counting.
  • 71
    • 0348168079 scopus 로고    scopus 로고
    • note
    • -1 as the root-mean-square coupling value at 295 K.
  • 77
    • 0346277314 scopus 로고    scopus 로고
    • note
    • ΛG)/(∂T) = - 1.1 meV/K for 1.
  • 78
    • 0346907514 scopus 로고    scopus 로고
    • note
    • -1.
  • 88
    • 0347538342 scopus 로고    scopus 로고
    • note
    • 11 Hz.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.