volume 3, issue 3, P348-355 2012
DOI: 10.5155/eurjchem.3.3.348-355.638
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Abstract: KEYWORDSTautomerization and acidities of various 5-methylhydantoins and their thio derivatives were predicted using Density Functional Theory (DFT). The functional used was B3LYP and the basis set for all atoms was 6-311+(d,p). Single point energy computations were performed at the 6-311+G(2df,2p) basis set. The relative stabilities of the different tautomers of the 2,4dioxo, 2-thio-4-oxo, 4-thio-2-oxo and 2,4-dithio derivatives of the deprotonated 5methylhydantoin have been studied. In all cases, the most st…

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