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Theoretical Vibrational Study of Metformin: A DFT-Based Analysis of Simulated Raman and SERS Spectra
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Theoretical Vibrational Study of Metformin: A DFT-Based Analysis of Simulated Raman and SERS Spectra
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Journal Article
Theoretical Vibrational Study of Metformin: A DFT-Based Analysis of Simulated Raman and SERS Spectra
2025
Overview
Metformin (MET), a widely used antidiabetic drug, has attracted significant attention due to its potential applications beyond diabetes treatment. Understanding its molecular vibrations is crucial for spectroscopic characterization and interaction studies. This study presents a computational investigation of MET using Density Functional Theory (DFT) to analyze its vibrational properties, Raman spectra, and Surface-Enhanced Raman Scattering (SERS) behavior. Geometry optimization at the B3LYP/6-31G(d) level identified the most stable conformer, and a molecular electrostatic potential map highlighted key electron-rich sites for adsorption. Raman spectra were simulated using the B3LYP/6-31G(d) level, providing theoretical insights into ME T's vibrational modes. The interaction of MET with a gold cluster, modeled using the LanL2DZ basis set, revealed charge transfer effects influencing SERS enhancement. Theoretical Raman and SERS spectra, scaled for accuracy, closely matched experimental results, confirming MET's characteristic vibrational signatures. This combined approach offers valuable insights into MET's adsorption mechanisms and vibrational response, enhancing its potential application in electrochemical and spectroscopic sensing technologies.
Publisher
Universidad Industrial de Santander, Escuela de Ingeniería Química
Subject
