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• W2783174488 startingPage "51" @default.
• W2783174488 abstract "Mechanism of 5-chloro- and 5-bromouracil deprotonation in water and dimethyl sulfoxide (DMSO) has been studied by the 13C and 1H NMR spectroscopy. NMR spectra were interpreted using DFT quantum chemical calculations at the CSGT-PCM-TPSSTPSS/6-311+G(d, p) level of theory. It was found that 5-chloro- (5ClU) and 5-bromouracil (5BrU) are present as a mixture of two anionic forms where the deprotonation is realized at the first (N1) and the third (N3) positions of the pyrimidine ring. N1 form is major for water-alkaline [xAN1/xAN3 (5ClU) = 0.65/0.35 and xAN1/xAN3 (5BrU) = 0.72/0.28, x – molar fraction] and the only one for DMSO solution." @default.
• W2783174488 created "2018-01-26" @default.
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• W2783174488 date "2018-04-01" @default.
• W2783174488 modified "2023-10-16" @default.
• W2783174488 title "5-Chlorouracil and 5-bromouracil acid-base equilibrium study in water and DMSO by NMR spectroscopy" @default.
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• W2783174488 doi "https://doi.org/10.1016/j.molstruc.2018.01.013" @default.
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