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• W3196588449 endingPage "113440" @default.
• W3196588449 startingPage "113440" @default.
• W3196588449 abstract "• Adding each OH group to thiopyrans decreases ΔG acid and lowers pK a values. • Intramolecular hydrogen bonds lead to enhance the acid strength. • The relationships between H acidities and molecular structures are confirmed. Gas-phase acidity (GPA) and p K a calculations were computed using MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) method to predict the acidity of polyhydroxylated thiopyrans. To realize the character of hydrogen bonding interactions, the quantum theory of atoms in molecules (QTAIM) and natural bonding orbital (NBO) analyses have also been used. Results exhibit that by adding each hydroxyl group, ΔH acid , ΔG acid and p K a values decrease. Therefore, the intramolecular hydrogen bonds lead to enhance the acidity strength. In both gas and solution phases (DMSO & H 2 O), the β-5-thio- d -glucopyranose-OH1 ( 4 - OH1 ) is found to be the most acidic compound with the GPA of 348.1 kcal.mol −1 and p K a of 18.10 & 9.5 kcal.mol −1 (in DMSO & H 2 O, respectively). Moreover, a linear correlation between the GPA and p K a was obtained and can be used for p K a prediction of the similar compounds in the solution phase." @default.
• W3196588449 created "2021-09-13" @default.
• W3196588449 creator A5021427133 @default.
• W3196588449 date "2021-11-01" @default.
• W3196588449 modified "2023-10-17" @default.
• W3196588449 title "Effect of multiple & cooperative intramolecular hydrogen bonding on polyhydroxylated thiopyrans acidities: Detailed view from AIM & NBO analyses" @default.
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• W3196588449 doi "https://doi.org/10.1016/j.comptc.2021.113440" @default.
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