View in EDS

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

Saved in:
Bibliographic Details
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]
Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 193807133
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Exploring the Interaction of Ferulic Acid with Silver Clusters using Density Functional Theory and Surface-Enhanced Raman Spectroscopy.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Awasthi%2C+Aishwary%22">Awasthi, Aishwary</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> aish91298@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Tripathi%2C+Aradhana%22">Tripathi, Aradhana</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tiwari%2C+Aparna%22">Tiwari, Aparna</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Uttam%2C+K%2E+N%2E%22">Uttam, K. N.</searchLink><relatesTo>1</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Structural+Chemistry%22">Structural Chemistry</searchLink>. Jun2026, Vol. 37 Issue 3, p1301-1318. 18p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Ferulic+acid%22">Ferulic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Silver+clusters%22">Silver clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Physisorption%22">Physisorption</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+transfer%22">Charge transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Nanoparticles%22">Nanoparticles</searchLink><br /><searchLink fieldCode="DE" term="%22SERS+spectroscopy%22">SERS spectroscopy</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Structural Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=193807133
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1007/s11224-025-02623-2
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 18
        StartPage: 1301
    Subjects:
      – SubjectFull: Ferulic acid
        Type: general
      – SubjectFull: Silver clusters
        Type: general
      – SubjectFull: Physisorption
        Type: general
      – SubjectFull: Raman spectroscopy
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Charge transfer
        Type: general
      – SubjectFull: Nanoparticles
        Type: general
      – SubjectFull: SERS spectroscopy
        Type: general
    Titles:
      – TitleFull: Exploring the Interaction of Ferulic Acid with Silver Clusters using Density Functional Theory and Surface-Enhanced Raman Spectroscopy.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Awasthi, Aishwary
      – PersonEntity:
          Name:
            NameFull: Tripathi, Aradhana
      – PersonEntity:
          Name:
            NameFull: Tiwari, Aparna
      – PersonEntity:
          Name:
            NameFull: Uttam, K. N.
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 10400400
          Numbering:
            – Type: volume
              Value: 37
            – Type: issue
              Value: 3
          Titles:
            – TitleFull: Structural Chemistry
              Type: main
ResultId 1