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• W2035238080 abstract "Hydrogen atoms in systems with many flexible hydroxyl side-groups are difficult to be exactly located from experimental X-Ray diffraction and/or solid-state NMR data, thus often leading to wrong conclusions with respect to the hydrogen bonding network established in crystal lattice. A simple computational method is proposed in the present work to tackle this problem, which may be readily incorporated in conventional NMR crystallography protocols. The method is based on ranking all possible conformations of the flexible hydroxyls according to their lattice energy in crystalline environments. Its effectiveness is investigated on two distinct solid forms of quercetin, for which only two out of the five hydroxyl side-groups can be well constrained from experimental/theoretical data. For this purpose, first-principle quantum-mechanical computations were combined with calculations at the molecular mechanics (MM) level of theory, and previous ss-NMR and X-Ray diffraction data. To assess accuracy in ranking the identified conformers, tests have been performed first on quercetin dihydrate, for which an X-Ray single-crystal structure is available. The possibility of applying this method in a real NMR crystallography context has been investigated finally on anhydrous quercetin, for which only powder X-Ray crystal structure has been reported so far." @default.
• W2035238080 created "2016-06-24" @default.
• W2035238080 creator A5052328334 @default.
• W2035238080 creator A5058973225 @default.
• W2035238080 date "2015-02-01" @default.
• W2035238080 modified "2023-09-25" @default.
• W2035238080 title "Can the conformation of flexible hydroxyl groups be constrained by simple NMR crystallography approaches? The case of the quercetin solid forms" @default.
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• W2035238080 doi "https://doi.org/10.1016/j.ssnmr.2014.10.006" @default.
• W2035238080 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25465481" @default.
• W2035238080 hasPublicationYear "2015" @default.
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