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Study on hydrogen-bonding adsorption mechanism of EGCG onto macroporous resins functionalized with ionic liquid
Author(s): 
Pages: 59-64
Year: Issue:  4
Journal: Journal of Northwest Normal University(Natural Science)

Keyword:  macroporous resinadsorptionpolyphenolshydrogen bondingdensity functional theory;
Abstract: The adsorption mechanism of a ionic liquid functionalized (CH2 [MMIM ][BF -4 ]) with EGCG (one of the tea polyphenol) has been investigated using density functional theory calculations at B3LYP/6-31G(d ,p) level of theory . Solvent effects on these species are explored using calculations that included a polarizable continuum model (PCM ) . The geometry structure , interaction energies and the infrared (IR) spectra for the stable reactants and the adsorption complexes are obtained and analyzed . The results show that the hydrogen-bonding have been formed in the adsorption complexes . The resin with ionic liquid group has the highest adsorption capacity for EGCG . The adsorption complexes become more and more stable as increasing the number of adsorbents . Theoretical study is in good explanation for the experimental results .
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