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Type: Artigo de evento
Title: Relationship Between Calculated Core-electron Binding Energy Shifts And Hammett Substituent (sigma) Constants: I
Author: Takahata Y.
Abstract: For monosubstituted benzenes (Ph-Z), Linderberg et al. demonstrated the validity of the equation ΔCEBE ≈ κσ, where ΔCEBE is the difference between the core-electron binding energies (CEBE) of a specific carbon in monosubstituted benzene derivatives (Ph-Z) and that of unsubstituted benzene (Ph-H), k is related lo the reaction constant and σ is the experimental Hammett sigma constant CEBEs of carbon atoms for a series of Ph-Z were calculated using density functional theory (DFT) with the scheme ΔEks(PW86-PW91)/TZP+ Crel,//HF/6-31G *. An average absolute deviation of 0.15 eV was obtained with respect to observed values. A linear regression analysis of the form y = A + BX of a plot of, for instance, Hammett ωρ-constants against calculated ΔCEBEs (in eV) at para-carbon for n =11 produced a value of A = -0.1310 and B= 1.056 with a correlation coefficient R = 0.983, a standard deviation of 0.099 and a p-value <0.0001. Copyright ©; 2004 John Wiley & Sons, Ltd.
Rights: fechado
Identifier DOI: 10.1002/poc.859
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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