Barrierless inter and intramolecular proton transfer; a DFT study of tautomerism in microsolvated and protonated systems.

Abstract

DFT calculations were employed to study tautomers of 2,2-di(pyrimidin-2-yl)acetic acid (DPA) in the gas phase and in the presence of water, methanol, DMSO (microsolvation models), and proton (H(+)). In the gas phase, all three tautomers were in equilibrium with each other (T2 was slightly more favorable); but, in microsolvation with protic solvent, T3 was a… (More)
DOI: 10.1021/jp4038232

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