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A DFT study of solvation effects and NBO analysis on the tautomerism of 1-substituted hydantoin

✍ Scribed by Shabanian, Meisam; Moghanian, Hassan; Hajibeygi, Mohsen; Mohamadi, Azin


Book ID
123227185
Publisher
Elsevier
Year
2016
Tongue
English
Weight
406 KB
Volume
9
Category
Article
ISSN
1878-5352

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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 4′‐aminopyrimidine ring is studied by density functional the