메뉴 건너뛰기




Volumn 130, Issue 52, 2008, Pages 17697-17709

Correlation of hydrogen-atom abstraction reaction efficiencies for aryl radicals with their vertical electron affinities and the vertical ionization energies of the hydrogen-atom donors

Author keywords

[No Author keywords available]

Indexed keywords

ATOM ABSTRACTION; BOND DISSOCIATION ENERGIES; ENTHALPY CHANGE; HEAVY ATOMS; HYDROGEN ATOMS; ION CYCLOTRON RESONANCE; ISOPROPYL ALCOHOLS; POSITIVELY CHARGED; REACTION EFFICIENCY; STRUCTURAL CHANGE; TRANSITION STATE; TRANSITION STATE ENERGIES; VERTICAL ELECTRON AFFINITIES; VERTICAL IONIZATION ENERGY;

EID: 58849113157     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja801707p     Document Type: Article
Times cited : (46)

References (88)
  • 1
    • 0346884096 scopus 로고    scopus 로고
    • See, for example: a
    • See, for example: (a) Donahue, N. M. Chem. Rev 2003, 103, 4593.
    • (2003) Chem. Rev , vol.103 , pp. 4593
    • Donahue, N.M.1
  • 35
    • 67849103841 scopus 로고    scopus 로고
    • Ph.D. Thesis, Purdue University
    • Heidbrink, J. L. Ph.D. Thesis, Purdue University, 2001.
    • (2001)
    • Heidbrink, J.L.1
  • 36
    • 67849090638 scopus 로고    scopus 로고
    • Ph.D. Thesis, Purdue University
    • Ramirez-Arizmendi, L. E. Ph.D. Thesis, Purdue University, 2001.
    • (2001)
    • Ramirez-Arizmendi, L.E.1
  • 37
    • 67849122422 scopus 로고    scopus 로고
    • Petucci, C. J. Ph.D Thesis, Purdue University, 2001.
    • Petucci, C. J. Ph.D Thesis, Purdue University, 2001.
  • 38
    • 0004030666 scopus 로고
    • Blatt, A. H, Ed, John Wiley and Sons: New York
    • Lucas, H. J.; Kennedy, E. R. In Organic Synthesis; Blatt, A. H., Ed.; John Wiley and Sons: New York, 1943; p 351.
    • (1943) Organic Synthesis , pp. 351
    • Lucas, H.J.1    Kennedy, E.R.2
  • 45
  • 46
    • 67849124428 scopus 로고    scopus 로고
    • SAS/STAT, Version 8, SAS Institute, Inc
    • SAS/STAT, Version 8, SAS Institute, Inc., 1999.
    • (1999)
  • 55
    • 67849118886 scopus 로고    scopus 로고
    • Note that, for these calculations, we are computing the vertical electron affinity of the radical site, not the vertical electron affinity of the molecule.
    • Note that, for these calculations, we are computing the vertical electron affinity of the radical site, not the vertical electron affinity of the molecule.
  • 56
    • 84869592287 scopus 로고    scopus 로고
    • Because the aryl radicals studied here contain a formal positive charge on the nitrogen atom, the state that is produced when an electron is added to the nonbonding orbital is formally zwitterionic, i.e, it contains localized positive (π) and negative (Σ) charges
    • Because the aryl radicals studied here contain a formal positive charge on the nitrogen atom, the state that is produced when an electron is added to the nonbonding orbital is formally zwitterionic, i.e., it contains localized positive (π) and negative (Σ) charges.
  • 63
    • 67849119676 scopus 로고    scopus 로고
    • Note that a prediction interval bears the same relationship to a future observation that a confidence interval bears to an unobservable population parameter. Prediction intervals predict the distribution of individual points, whereas confidence intervals estimate the true population mean or other quantity of interest that cannot be observed. Here, the 95% prediction interval is the Y range for a given X, where there is a 95% probability that the next measurement made will lie within this interval
    • Note that a prediction interval bears the same relationship to a future observation that a confidence interval bears to an unobservable population parameter. Prediction intervals predict the distribution of individual points, whereas confidence intervals estimate the true population mean or other quantity of interest that cannot be observed. Here, the 95% prediction interval is the Y range for a given X, where there is a 95% probability that the next measurement made will lie within this interval.
  • 70
    • 84869592285 scopus 로고    scopus 로고
    • In the ionic avoided curve crossing model, it is the vertical IE of the X-H bond of the hydrogen-atom donor that is associated with the hypothetical ionic excited state of the reactants (i.e, R··, X +H, Since it is extremely difficult, if not impossible, to determine the IE for a specific chemical bond in a polyatomic molecule e.g, a hydrogen-atom donor, we use the IE of the molecule as an approximation for the energy of the hypothetical ionic excited state
    • +H]). Since it is extremely difficult, if not impossible, to determine the IE for a specific chemical bond in a polyatomic molecule (e.g., a hydrogen-atom donor), we use the IE of the molecule as an approximation for the energy of the hypothetical ionic excited state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.