Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins
High-purity flavonoids such as rutin and quercetin are required significantly in the pharmaceutical and food industries. These two flavonoids usually occur as mixtures in different plant resources. Also, commercially obtained rutin is contaminated with nearly 1–3% of quercetin. Herein, two ion excha...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
|
| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845924001971 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850051270634635264 |
|---|---|
| author | Anannya Kalita Rabu Ranjan Changmai Manabendra Sarma Monali Dutta Saikia |
| author_facet | Anannya Kalita Rabu Ranjan Changmai Manabendra Sarma Monali Dutta Saikia |
| author_sort | Anannya Kalita |
| collection | DOAJ |
| description | High-purity flavonoids such as rutin and quercetin are required significantly in the pharmaceutical and food industries. These two flavonoids usually occur as mixtures in different plant resources. Also, commercially obtained rutin is contaminated with nearly 1–3% of quercetin. Herein, two ion exchange resins, Dowex 1X4 chloride and Dowex 50WX8, were evaluated for selective adsorption or enrichment of flavonoid molecules, such as quercetin and rutin, from aqueous solution. It was observed that anion exchange resin had higher adsorption selectivity for quercetin over rutin. The effect of pH analysis confirmed that a combined consequence of molecular adsorption and ion exchange mechanism had taken place under alkaline conditions (pH = 11), but under acidic conditions (pH = 3), molecular adsorption was the only process of flavonoid uptake. We carried out first principle-based density functional theory (DFT) calculations to get more insight into the nature of the interactions between adsorbate and adsorbent. The molecular electrostatic potential (MEP) maps gave an idea of the active sites by showing electron density distribution throughout the systems. The reduced density gradient (RDG) scatter plot showed significant evidence for strong ionic interactions and weak van der Waals interactions between the flavonoid molecules and the resins. |
| format | Article |
| id | doaj-art-ce2f30196b5744aead71a4e3c7bc60ea |
| institution | DOAJ |
| issn | 2666-8459 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-ce2f30196b5744aead71a4e3c7bc60ea2025-08-20T02:53:12ZengElsevierResults in Surfaces and Interfaces2666-84592025-01-011810037710.1016/j.rsurfi.2024.100377Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resinsAnannya Kalita0Rabu Ranjan Changmai1Manabendra Sarma2Monali Dutta Saikia3Department of Chemistry, Arya Vidyapeeth College, Guwahati, 781016, Assam, IndiaDepartment of Chemistry, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, IndiaDepartment of Chemistry, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India; Corresponding author.Department of Chemistry, Arya Vidyapeeth College, Guwahati, 781016, Assam, India; Corresponding author.High-purity flavonoids such as rutin and quercetin are required significantly in the pharmaceutical and food industries. These two flavonoids usually occur as mixtures in different plant resources. Also, commercially obtained rutin is contaminated with nearly 1–3% of quercetin. Herein, two ion exchange resins, Dowex 1X4 chloride and Dowex 50WX8, were evaluated for selective adsorption or enrichment of flavonoid molecules, such as quercetin and rutin, from aqueous solution. It was observed that anion exchange resin had higher adsorption selectivity for quercetin over rutin. The effect of pH analysis confirmed that a combined consequence of molecular adsorption and ion exchange mechanism had taken place under alkaline conditions (pH = 11), but under acidic conditions (pH = 3), molecular adsorption was the only process of flavonoid uptake. We carried out first principle-based density functional theory (DFT) calculations to get more insight into the nature of the interactions between adsorbate and adsorbent. The molecular electrostatic potential (MEP) maps gave an idea of the active sites by showing electron density distribution throughout the systems. The reduced density gradient (RDG) scatter plot showed significant evidence for strong ionic interactions and weak van der Waals interactions between the flavonoid molecules and the resins.http://www.sciencedirect.com/science/article/pii/S2666845924001971AdsorptionDensity functional theoryFlavonoidsIon exchange resinsMolecular electrostatic potential |
| spellingShingle | Anannya Kalita Rabu Ranjan Changmai Manabendra Sarma Monali Dutta Saikia Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins Results in Surfaces and Interfaces Adsorption Density functional theory Flavonoids Ion exchange resins Molecular electrostatic potential |
| title | Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| title_full | Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| title_fullStr | Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| title_full_unstemmed | Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| title_short | Experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| title_sort | experimental and computational validation on the adsorption behaviour of quercetin and rutin on ion exchange resins |
| topic | Adsorption Density functional theory Flavonoids Ion exchange resins Molecular electrostatic potential |
| url | http://www.sciencedirect.com/science/article/pii/S2666845924001971 |
| work_keys_str_mv | AT anannyakalita experimentalandcomputationalvalidationontheadsorptionbehaviourofquercetinandrutinonionexchangeresins AT raburanjanchangmai experimentalandcomputationalvalidationontheadsorptionbehaviourofquercetinandrutinonionexchangeresins AT manabendrasarma experimentalandcomputationalvalidationontheadsorptionbehaviourofquercetinandrutinonionexchangeresins AT monaliduttasaikia experimentalandcomputationalvalidationontheadsorptionbehaviourofquercetinandrutinonionexchangeresins |