Tailoring adsorbents for levodopa detection: a DFT study on Pt-encapsulated fullerene systems
Wendy Maxakato1, Miracle N Ogbogu2, Adebayo P Adeleye3,4
1Department of Chemical Sciences, University of Johannesburg Johannesburg South Africa.
RSC Advances
|August 29, 2024
Summary
Researchers developed novel fullerene adsorbents for detecting levodopa, a key Parkinson's disease drug. These functionalized materials show promise for improved patient monitoring and quality of life.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Levodopa is crucial for Parkinson's disease motor symptom management but has adverse effects.
- Detecting levodopa is essential for optimizing treatment and patient well-being.
Purpose of the Study:
- To investigate the adsorption of levodopa onto tailored fullerene-based adsorbents.
- To explore the electronic properties and adsorption mechanisms for potential sensing applications.
Main Methods:
- Density Functional Theory (DFT/PBE1PBE/GENECP) calculations were employed.
- Fullerene surfaces were modified with platinum encapsulation and functionalized with various groups (COOH, HCO, NH2, NO2, OH).
- Electronic properties, intermolecular interactions, and adsorption strengths were computationally analyzed.
Main Results:
- Adsorption occurred via the functional groups, with strength modulated by electron-withdrawing abilities.
- The adsorption process was characterized as physisorption.
- Functionalized fullerene systems exhibited small energy gaps (0.295–0.675 eV), indicating semiconductor properties.
Conclusions:
- The developed functionalized fullerene systems show potential as effective adsorbents for levodopa detection.
- These findings offer valuable insights for designing advanced materials for drug monitoring and sensing.
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