Abstract
Mutually induced proton chemical shift changes were measured for the mixed solutions of pyrimidine and its methylated forms in deuterium oxide at 35°C. The chemical shift vs. concentration profiles were analyzed using a three-state decomposition model based on competitive self- and hetero-association dimer equilibria. The equilibrium constants show an increasing association tendency within the series pyrimidine-5-methyl-pyrimidine (0.23 ± 0.02 M −1) < pyrimidine-4,6-dimethyl-pyrimidine (0.32 ± 0.04 M −1) < 5-methyl-pyrimidine-4,6-dimethyl-pyrimidine (0.51 ± 0.04 M −1). The upfield dimer shifts suggest an offset stacked geometry for the structure of associations between the parent molecule of the pyrimidine nucleobases and its methylated derivatives in aqueous solution.
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