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Theoretical Substituent Electrophilicities
(SOC BRASILEIRA QUIMICA, 2011)
A Hammett-like equation, relating theoretical global and substituent electrophilicities, is derived for substituted ethylenes and benzoic acids, allowing the calculation of electrophilic substituent constants a.. Correlations ...
Accurate calculation of N1s and C1s core electron binding energies of substituted pyridines. Correlation with basicity and with Hammett substituent constants
(Elsevier Science BvAmsterdamHolanda, 2008)
Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theory
(Elsevier Science BvAmsterdamHolanda, 2009)
Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (Delta CEBE) and Hammett substituent (sigma) constants
(Elsevier Science BvAmsterdamHolanda, 2006)
Chemometric modeling of core-electron binding energies
(Springer/plenum PublishersNew YorkEUA, 2006)
Orbital interactions and their effects on C-13 NMR chemical shifts for 4,6-disubstituted-2,2-dimethyl-1,3-dioxanes. A theoretical study
(Amer Chemical SocWashingtonEUA, 2005)
Substituent effects in chain and ring pi-systems studied by core-electron binding energies calculated by density functional theory
(Elsevier Science BvAmsterdamHolanda, 2011)
Stereoelectronic and inductive effects on H-1 and C-13 NMR chemical shifts of some cis-1,3-disubstituted cyclohexanes
(John Wiley & Sons LtdChichesterInglaterra, 2006)
Qualitative Study of Substituent Effects on NMR N-15 and O-17 Chemical Shifts
(Amer Chemical SocWashingtonEUA, 2009)