The Journal of Physical Chemistry A

117

31

6809-6816

American Chemical Society

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 major isomer. Moreover, unexpectedly enough, T1 (common form of DPA) was the least 
stable tautomer in the gas phase, while, in the water (as solvent), T1 was the most stable ...