A DFT study of solvation effects on the
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Mette Alstrup Lie; Birgit SchiΓΈtt
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Article
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2008
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John Wiley and Sons
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English
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## Abstract Thiamin diphosphate (ThDP) is the biologically active form of vitamin B~1~ and an essential cofactor for a number of enzymes. The effect of solvent polarity on the tautomeric equilibria of ThDP using three model systems of the 4β²βaminopyrimidine ring is studied by density functional the