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- W2116751433 abstract "Experimental data on the positional selectivity (α:β-ratios) in reactions of N-substituted pyrroles with electrophiles have been considered. Based on the results of quantum chemical calculations of model N-R-pyrroles (R=H, Me, Et, i-Pr, t-Bu, CH=CH2, C≡CH, Ph, PhSO2, 4-O2NC6H4) and their α- or β-protonated σ-complexes, carried out using ab initio methods (RHF/6-31G(d), MP2/6-31G(d)//RHF/6-31G(d)), and within the framework of density functional theory (B3LYP/6-31G(d)), it has been shown that the predominant α- or β-orientation is determined by steric factors and charges on the atoms β-С, α-С, N, and on the substituents at the N atom. We conclude that it is not determined by differences in the relative stabilities of the onium state N + depending on the nature of a substituent at the N atom, or reflecting the role of the heteroatom in the stabilization of σ-complexes formed by β-substitution." @default.
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- W2116751433 date "2003-07-19" @default.
- W2116751433 modified "2023-10-18" @default.
- W2116751433 title "Positional selectivity in reactions of pyrrole and its N-substituted derivatives with electrophiles" @default.
- W2116751433 cites W585044279 @default.
- W2116751433 doi "https://doi.org/10.3998/ark.5550190.0004.d08" @default.
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