5–Fluorouracil: Computational Studies of Tautomers and NMR Properties

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Turkish Computational and Theoretical Chemistry
Volume:1 Issue:1
5–Fluorouracil: Computational Studies of Tautomers and NMR Properties

5–Fluorouracil: Computational Studies of Tautomers and NMR Properties

Authors : Mahmoud MIRZAEI

Pages : 27-34

View : 18 | Download : 14

Publication Date : 2017-06-15

Article Type : Research Paper

Abstract :Chemical computations were performed to investigate stabilities and properties for tautomers of 5–fluorouracil insert ignore into journalissuearticles values(5FU);. In addition to optimized properties, nuclear magnetic resonance insert ignore into journalissuearticles values(NMR); parameters were calculated for all atoms of the stabilized structures. Di–keto form of 5FU is the most stable structure and keto–enol and di–enol structural forms are tautomeric structures. According to the results, the polar and non-polar solvents media and tautomeric forms are both important in characterizing 5FU structures.
Keywords : 5Fluorouracil, Tautomer, Chemical computations, Density functional theory, Chemical shift

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