DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups

• Published in: Structural chemistry 2013-10, Vol.24 (5), p.1443-1449
• Main Authors: Ye, He-lin, Liu, Yong-feng, Zhang, Xing-hui, Di, Duo-long
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Original Research; Physical Chemistry; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-012-0174-0

The adsorption mechanism of a series of macroporous adsorption resins ( p -(CH 3 NH)PhL (L = NH 2 , OH, COOH)) with rutin have been investigated using density functional theory calculations at B3LYP/6-31G(d,p) level of theory. Solvent effects on these species were explored using calculations that included a polarizable continuum model for the aqueous solvent. In this article, the geometry structure, interaction energies and the infrared spectra for the stable reactants and the adsorption complexes were obtained and analyzed. The results show that the hydrogen-bonding have been formed in the adsorption complexes. The higher interaction energy is calculated for the carboxyl group, while the resin with amino group has the highest adsorption capacity for rutin. The adsorption complexes become more and more stable as increasing the number of adsorbents. Our theoretical study is in good explanation for the experimental results.