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The optimized structures and proton transfer reactions of 3-methyl-5-hydroxyisoxazole and its water complexes (3-M-5-HIO·(H 2 O) n ·(n=0–3)) were computed at B3LYP and MP2 theoretical level. The results indicates that 3-M-5-HIO has four isomers (Ecis, Etrans, K1 and K2), and the keto tautomer, and K2 is the most stable isomer in the gas phase. Hydrogen bonding between 3-M-5-HIO and...
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