Abstract
Carbon-13 NMR (nuclear magnetic resonance) titration shifts are presented for a number of branched amines, carboxylic and amino acids. It is shown that 13C NMR titration shifts depend on the number of next-nearest-neighbor (β) methyls of the observed 13C nucleus. The magnitude and direction of these β-methyl effects depend on the spatial relationship of the protonated group, the observed carbon and the β methyl, and hence on the molecular conformation and configuration. It is suggested that these effects arise from modification by the β methyl of the intramolecular electric fields produced by protonation. Direct methyl substitution gives rise to similar (α-methyl) effects although these are partially masked by concurrent changes in the electric field shift coefficient of the observed nucleus.
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