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- W849204971 abstract "Transmission of substituent effects through 5-membered heteroaromaticrings isinvestigated theoretically at the RHF/6-31+G* and B3LYP/6-31+G* levelsusing the deprotonation equilibria of phenol analogues with heteroatoms Y = NH, O, PHand S. The incr ease in the resonance delocalization of the on the phe-nolic oxygen atom, , accompanied with the deprotonation depends on the heteroatom Y,in the order NH accepting ability, or conversely reverse order of the donating ability of the on Y, The transmission efficiency of substituenteffects is, however,in the reverse order NH > O > S, which represents the order of delocalizability of A better correlation is obtained with - than with for the Hammett type plots with the positive slope, > 0, of the magnitude in the same order as that for the delocalizability of Thedeprotonation energy, ΔG = [G(PA) + G(H+)] -G(P), decreases with the increasein the extence delocalization in the order NH > O > PH > S." @default.
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- W849204971 date "2000-01-01" @default.
- W849204971 modified "2023-09-24" @default.
- W849204971 title "Transmission of Substituent Effects through Five-Membered Heteroaromatic Rings, II. Deprotonation Equilibria of Phenol Analogues" @default.
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