Quantum Chemical Investigation of Beta-Cd–catechin Flavonoid Encapsulation in Solution Through NMR Analysis: an Adequate Controlled Drug-Delivery System
New journal of chemistry(2021)
摘要
DFT–PCM–water calculations of 1H NMR chemical shifts for 28 optimized catechin–beta-CD complex structures revealed that adsorption mode of complexion should be predominant in aqueous media, with full-inclusion 1 : 1 structure being in total disagreement with experimental 1H NMR profile (D2O).
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