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Volumn 108, Issue 52, 2004, Pages 11809-11818

Kinetic isotope effects for nonadiabatic proton transfer reactions in a polar environment. 2. Comparison with an electronically diabatic description

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONICALLY DIABETIC (ERI) TUNNELING; KINETIC ISOTOPE EFFECTS (KIE); PROTON TRANSFER (PT); PROTON VIBRATIONAL EXCITATION;

EID: 11344263148     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040498h     Document Type: Article
Times cited : (55)

References (72)
  • 42
    • 11344268865 scopus 로고    scopus 로고
    • note
    • 12.
  • 45
    • 0034645586 scopus 로고    scopus 로고
    • These remarks apply to the ground electronic state. They would not apply for example in an excited electronic state in the neighborhood of a conical intersection involving the proton coordinate; see, e.g.: Granucci, G.; Hynes, J. T.; Millíe, P.; Tran-Thi, T.-H. J. Am. Chem. Soc. 2000, 122, 12235.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 12235
    • Granucci, G.1    Hynes, J.T.2    Millíe, P.3    Tran-Thi, T.-H.4
  • 53
    • 11344259221 scopus 로고    scopus 로고
    • note
    • 20 by a relaxation free energy difference, from a product electronic diabatic state-reached in a Franck-Condon electronic excitation from the equilibrium reactanl solvent position on the reactant electronic diabatic surface - to the equilibrium product solvent position.
  • 57
    • 11344289401 scopus 로고    scopus 로고
    • note
    • eq is equivalent to ΔX in ref 9.
  • 58
    • 11344255980 scopus 로고    scopus 로고
    • note
    • 1 and it would specifically include a reorganization energy for the H-bond mode. However, we do not carry out this generalization but continue to employ the EDi PT description currently used to analyze tunneling PT data.
  • 61
    • 11344284058 scopus 로고    scopus 로고
    • note
    • 211 = 1.
  • 62
    • 11344263544 scopus 로고    scopus 로고
    • note
    • n
  • 64
    • 11344258823 scopus 로고    scopus 로고
    • note
    • 14,23-27
  • 66
    • 11344275917 scopus 로고    scopus 로고
    • note
    • ∞ = 2. z describes the orientational polarization of the solvent configuration and corresponds to the solute dipole moment that the solvent configuration would be equilibrated to if there were equilibrium solvation, which in general there is not.
  • 67
    • 11344273134 scopus 로고    scopus 로고
    • note
    • RXN = 0.
  • 68
    • 11344265639 scopus 로고    scopus 로고
    • note
    • AQLS. See ref 22 for a possible extension of EDi PT to include a neoclassical H-bond mode.
  • 69
    • 11344255981 scopus 로고    scopus 로고
    • note
    • -1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.