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Volumn 106, Issue 19, 2002, Pages 5011-5021

Symmetry-forbidden vs symmetry-allowed electron and hole transfer in medium sized intramolecular organic donor-acceptor radical ions. A trajectory surface hopping study

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED STATES POTENTIAL ENERGY; HOLE TRANSFER; INTRAMOLECULAR ELECTRON TRANSFER; LANDAU-ZENER TRAJECTORY SURFACE HOPPING; ORGANIC DONOR-ACCEPTOR RADICAL IONS;

EID: 0037118392     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0255839     Document Type: Article
Times cited : (31)

References (50)
  • 26
    • 0011241960 scopus 로고    scopus 로고
    • note
    • The convention used throughout this paper is that a single structure number is assigned to each molecular structure. For the neutral species there will be no superscript, whereas cation radicals and anion radicals will be denoted by + and - superscripts, respectively.
  • 27
    • 0011242456 scopus 로고    scopus 로고
    • MOPAC93 ed.; (J. J. P. Stewart and Fuijitsu Limited. Copyright Fugijitsu Limited, Tokyo, Japan), obtainable from QCPE, Department of Chemistry, Indiana University: Bloomington, IN, 47405.
    • MOPAC93 ed.; (J. J. P. Stewart and Fuijitsu Limited. Copyright Fugijitsu Limited, Tokyo, Japan), obtainable from QCPE, Department of Chemistry, Indiana University: Bloomington, IN, 47405.
  • 29
    • 0011195547 scopus 로고    scopus 로고
    • note
    • The frequency of passage (f) is the inverse of the mean first passage time (τ), reported in ref 25. It is incorrect to refer to f as a unimolecular rate constant for CT as the trajectories are not given the opportunity to recross from the product to the reactant well. The model assumes infinitely fast deactivation in the product well.
  • 32
    • 0011159781 scopus 로고    scopus 로고
    • Balzani, V., Ed.; Wiley-VCH: Weinheim
    • Paddon-Row, M. N. 2 ed. Balzani, V., Ed.; Wiley-VCH: Weinheim, 2001; Vol. 3, pp 179-221.
    • (2001) Paddon-Row, M. N. 2 ed. , vol.3 , pp. 179-221
  • 47
    • 0011202622 scopus 로고    scopus 로고
    • note
    • -1.
  • 48
    • 0011202623 scopus 로고    scopus 로고
    • note
    • It must be stressed that this isotope effect is dependent on the ratio of vibrational frequencies which drive the HT process, rather than on changes in Gibbs free energies of activation which result from differences in zero-point energy between the species. Changes in the Gibbs free energy are not expected to have significant impact on the SKIEs because the vast majority trajectories in this study have sufficient kinetic energy to overcome the activation barrier.
  • 49
    • 0011243173 scopus 로고    scopus 로고
    • note
    • In fact, the systems treated in this manuscript are degenerate and should, therefore, display the largest symmetry effects on electron and hole transfer dynamics. As the energy difference between the donor and acceptor groups increases, significant vibronic coupling will take place, even if the donor is in the formally undistorted vibronic ground state. As a consequence, strongly exergonic charge recombination processes, such as those taking place in 9 (Figure 16), are even less likely to exhibit pronounced symmetry effects. In the case of a degenerate system explicit excitation of the symmetry-breaking mode is necessary.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.