Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O
Abstract
In order to explore the essence of the hydration process of chitin or chitosan in the presence of cation, the cooperativity effects between the H-bonding and Na+···molecule interactions in the 1,4-dimethoxy-d-glucosamine (DMGA) complexes with H2O and Na+ were investigated at the B3LYP/6-311++G(d,p), M06-2X/6-311++G(2df,2p), and ωB97X-D/6-311++G(2df,2p) levels. The result shows that the complexes in which Na+ or H2O is bonded simultaneously to...
Paper Details
Title
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O
Published Date
Jul 9, 2020
Volume
26
Issue
8
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