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Volumn 105, Issue 32, 2001, Pages 7699-7707

The nature of electronic coupling between ferrocene and gold through alkanethiolate monolayers on electrodes: The importance of chain composition, interchain coupling, and quantum interference

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSFER;

EID: 0035899737     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0105140     Document Type: Article
Times cited : (117)

References (74)
  • 11
    • 0001318962 scopus 로고    scopus 로고
    • Bard, A.J., Rubinstein, I., Eds.; Marcel Dekker: New York
    • Finklea, H.O. In Electroanalytical Chemistry; Bard, A.J., Rubinstein, I., Eds.; Marcel Dekker: New York, 1996; Vol. 19, pp 109-335.
    • (1996) Electroanalytical Chemistry , vol.19 , pp. 109-335
    • Finklea, H.O.1
  • 55
    • 0011475930 scopus 로고    scopus 로고
    • note
    • 0.
  • 69
    • 0003396304 scopus 로고    scopus 로고
    • Electron transfer calculations
    • Schleyer, P. v. R., Ed.; Wiley: New York
    • (a) Jordan K.D.; Paddon-Row, M.N. Electron Transfer Calculations. In Encyclopedia of Computational. Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, 1998; Vol. 2, p 826.
    • (1998) Encyclopedia of Computational. Chemistry , vol.2 , pp. 826
    • Jordan, K.D.1    Paddon-Row, M.N.2
  • 73
    • 0011431564 scopus 로고    scopus 로고
    • note
    • 36 As a reference point for the pathway calculations, we provide some details here. All Fock matrix elements involving Rydberg and core electrons were set to zero. Additionally, the terms involving antibonding orbitals (for the radical cation) or bonding orbitals (for the radical anion) on the bridging atoms were zeroed out; however, this was found to have a negligible effect upon the overall electronic coupling. This latter finding indicates that the coupling mechanism for radical cations is dominated by hole-mediated superexchange and that for radical anions is dominated by electron-mediated superexchange (at least in these systems). The resulting NBO Fock matrix was diagonalised, and the energy splitting associated with the α HOMO and HOMO-1 levels and β LUMO and LUMO+1 was taken as being equal to 2|V| for the radical cation and anion, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.