Abstract
We propose an additive empirical scheme for calculating the13C NMR chemical shifts in acyclic aliphatic alcohols. We show that the electron-acceptor effect of the OH group does not damp out at the α-carbon and is apparent in the shielding of the β- and γ-carbon atoms. The α effect of the OH group has two components: a constant component determined by the electron-acceptor properties of the substituent (the true a effect of the OH group, equal to the change in the chemical shift of the methane carbon upon substitution of a hydrogen atom by a hydroxyl), and a variable component of steric origin, depending on some topological characteristics of the given molecule in the immediate vicinity of the carbon atom under consideration. Analogous relations are obtained for the β and γ effects of the OH group.
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Schedule a callMore From: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
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