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Abstract
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Dithio biuret conformers were optimised and frequency calculations
were performed at MP2/6–311 G(d,p) level of theory. Classification of conformers was done to five different tautomers and the most stable
conformer of each tautomer was selected. Tautomer 3 having trans
conformation of amino and thiocarbonyl functional group was the
most stable tautomer in the gas phase. Optimisation and frequency
calculations were also done in four different solvents as follows: benzene,
acetonitrile, DMSO and water. Stability of tautomers were compared
in these solvents to explore effect of polarity on stabilisation of
tautomers. Inter-conversion of selected tautomers was investigated both
in the gas phase and in four different media. Results showed that when
solvent is used as an implicit media, it has negligible effect on proton
transfer. Water-explicit effect was also investigated and the results exhibited
high dependency of proton transfer mechanism on water molecules
when they participate in breaking and formation of bonds.
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