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Exploring the Interaction of Ferulic Acid with Silver Clusters using Density Functional Theory and Surface-Enhanced Raman Spectroscopy.

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Title: Exploring the Interaction of Ferulic Acid with Silver Clusters using Density Functional Theory and Surface-Enhanced Raman Spectroscopy.
Authors: Awasthi, Aishwary1 (AUTHOR) aish91298@gmail.com, Tripathi, Aradhana1 (AUTHOR), Tiwari, Aparna1 (AUTHOR), Uttam, K. N.1 (AUTHOR)
Source: Structural Chemistry. Jun2026, Vol. 37 Issue 3, p1301-1318. 18p.
Subjects: Ferulic acid, Silver clusters, Physisorption, Raman spectroscopy, Density functional theory, Charge transfer, Nanoparticles, SERS spectroscopy
Abstract: Ferulic acid represents an important compound of organic antioxidants scavenging free radicals and shielding cells from oxidative stress. With the rising concern for health well-being, there is a growing demand for the detection and recognition of such organic antioxidants in our daily lives. The present study explores the adsorption of ferulic acid on silver clusters nAg (n = 1–8) using density functional theory (DFT), Raman spectroscopy and surface enhanced Raman spectroscopy (SERS). The optimised structures allow for the identification of the most stable complex structure and the adsorption sites of the ferulic acid (Fer) at the silver clusters surface. The molecular orbital analysis predicts that the molecular parameters of Fer change drastically with the introduction of silver clusters, showing insight into the charge transfer mechanism between the clusters and the acid. The vibrational analysis shows that the computed Raman and SERS spectra are in good agreement with experimentally observed spectra. The maximum enhancement in Raman activity of Fer is observed for n = 7 silver cluster which is supported by the findings of structure optimisation and frontier orbital analysis. DFT studies combined with the SERS effect can be used for revealing the mechanism by which various organic compounds are adsorbed onto the surface of nanoparticles, showing promising applications in the emerging fields of research such as sensors, molecular diagnostics, drug delivery and biosensing. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Ferulic acid represents an important compound of organic antioxidants scavenging free radicals and shielding cells from oxidative stress. With the rising concern for health well-being, there is a growing demand for the detection and recognition of such organic antioxidants in our daily lives. The present study explores the adsorption of ferulic acid on silver clusters nAg (n = 1–8) using density functional theory (DFT), Raman spectroscopy and surface enhanced Raman spectroscopy (SERS). The optimised structures allow for the identification of the most stable complex structure and the adsorption sites of the ferulic acid (Fer) at the silver clusters surface. The molecular orbital analysis predicts that the molecular parameters of Fer change drastically with the introduction of silver clusters, showing insight into the charge transfer mechanism between the clusters and the acid. The vibrational analysis shows that the computed Raman and SERS spectra are in good agreement with experimentally observed spectra. The maximum enhancement in Raman activity of Fer is observed for n = 7 silver cluster which is supported by the findings of structure optimisation and frontier orbital analysis. DFT studies combined with the SERS effect can be used for revealing the mechanism by which various organic compounds are adsorbed onto the surface of nanoparticles, showing promising applications in the emerging fields of research such as sensors, molecular diagnostics, drug delivery and biosensing. [ABSTRACT FROM AUTHOR]
ISSN:10400400
DOI:10.1007/s11224-025-02623-2