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Chemosensors
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Recent Trends in SERS: Sensing and DFT Application
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Recent Trends in SERS: Sensing and DFT Application

A special issue of Chemosensors (ISSN 2227-9040). This special issue belongs to the section "Analytical Methods, Instrumentation and Miniaturization".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 6247

Special Issue Editor

Dr. Maria Vega Cañamares

E-Mail Website
Guest Editor
CSIC - Instituto de Estructura de la Materia (IEM), Madrid, Spain
Interests: Raman and SERS spectroscopies; DFT calculations; analysis of cultural heritage materials and forensic science

Special Issue Information

Dear Colleagues,

Surface-enhanced Raman spectroscopy (SERS) has proven to be an invaluable technique for the detection and identification of organic substances, even in trace levels. This technique is based on the large local enhancement of the incident electromagnetic field in the proximity of the metal nanoparticles, as a consequence of localized surface plasmon resonance. This resonance gives rise to large enhancements of the cross-section for optical spectroscopy, such as SERS. Thus, this technique can be successfully used for the study of very insoluble compounds in water, as very low concentrations are detected, even in trace levels. Its ultrahigh sensitivity, tougher with high selectivity, makes the SERS technique extremely appropriate for sensing applications in many different fields.

Density functional theory (DTF) can be employed to perform a vibrational analysis of molecules with the final aim to study their interaction with a nanostructured surface that may be used in SERS experiments. The molecular orientation of analytes under examination with respect to the SERS-active substrate plays a key role in determining the extent of the enhancement and the normal modes observed in the molecules’ enhanced spectra; as a result, this piece of information greatly contributes to an improved understanding of the SERS mechanisms.

The aim of this Special Issue is to provide an overview of the latest  research in the field of the application of DFT calculation methods for the study of several aspects related to SERS spectroscopy, such as the type of molecular adsorbance on the SERS substrates, the existence of a charge transfer mechanism in the metal-molecule system and vibrational analysis of the adsorbate.

Both review articles and original research papers are welcome.

Dr. Maria Vega Cañamares
Guest Editor

If you want to learn more information or need any advice, you can contact the Special Issue Editor Tammy Zhang via <[email protected]> directly.

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Chemosensors is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • SERS Sensing
  • SERS applications
  • DFT calculations
  • Molecular adsorption
  • Vibrational analysis
  • SERS mechanisms
  • Metal clusters

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Published Papers (3 papers)

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Research

12 pages, 1647 KiB  
Article
Analyzing the Electrochemical Interaction of the Angiogenesis Inhibitor Batimastat by Surface-Enhanced Raman Spectroscopy
by Ewa Pięta, Czesława Paluszkiewicz, Wojciech M. Kwiatek and María Rosa López-Ramírez
Chemosensors 2023, 11(2), 128; https://doi.org/10.3390/chemosensors11020128 - 10 Feb 2023
Viewed by 1691
Abstract
This is the first work to describe the vibrational properties of the anticancer drug batimastat (BB-94) as an inhibitor of extracellular matrix metalloproteinase with a broad spectrum of activity. In addition, the adsorption of this molecule onto a silver roughened electrode surface using [...] Read more.
This is the first work to describe the vibrational properties of the anticancer drug batimastat (BB-94) as an inhibitor of extracellular matrix metalloproteinase with a broad spectrum of activity. In addition, the adsorption of this molecule onto a silver roughened electrode surface using surface-enhanced Raman spectroscopy (SERS) was studied. This research provides a complete account of the influence of applied electrode potential and excitation wavelengths at the molecule-metal interface. Although vibrational assignment becomes more difficult as the molecule size increases, we performed density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory to calculate molecular geometry in the equilibrium state and Raman frequencies to clarify the nature of vibrational modes. The greatest amplification of the SERS signal occurs for the electrode potential of −0.3 V for the 532 nm excitation line and shifts as moves to the near-infrared laser line at 785 nm. The conclusion is that the mercaptothiophene part and one of the amide groups interact with the metal surface. This results in a charge transfer resonant process in the SERS of this molecule, which has been found by analyzing the charge transfer SERS profiles. Finally, there is the possibility of the formation of different adsorption species or metal complexes on the surface that could contribute to the whole signal observed in the SERS spectra. Full article
(This article belongs to the Special Issue Recent Trends in SERS: Sensing and DFT Application)
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15 pages, 2065 KiB  
Article
New Insights on the Raman and SERS Spectra of Luteolin under Different Excitation Conditions: Experiments and DFT Calculations
by Marilena Ricci, Emilio Mario Castellucci, Silvia Innocenti and Maurizio Becucci
Chemosensors 2023, 11(2), 104; https://doi.org/10.3390/chemosensors11020104 - 1 Feb 2023
Cited by 1 | Viewed by 1502
Abstract
We have studied, by density functional theory, the interaction between luteolin and Ag, devising two complexes where an Ag14 cluster faces two different sites of the molecule. The two sites are identified as quinoid-like and cathecol-like, and the complexes are CPLX1 and [...] Read more.
We have studied, by density functional theory, the interaction between luteolin and Ag, devising two complexes where an Ag14 cluster faces two different sites of the molecule. The two sites are identified as quinoid-like and cathecol-like, and the complexes are CPLX1 and CPLX2, respectively. Raman and SERS spectra of luteolin were measured at different excitation wavelengths. Luteolin solid samples from different suppliers have different Raman spectra, possibly associated with different arrangements in the solids. These spectra are well reproduced by our DFT calculations. Assignment of the vibrational modes of luteolin and of the two luteolin–Ag14 complexes is obtained thanks to decomposition of the normal coordinates in terms of internal coordinates. The calculated Raman spectrum for CPLX1 seems to better reproduce the experimental SERS spectra. CPLX2 furnishes a spectrum still resembling that of luteolin in the high frequency region and is possibly responsible for some weak bands in the 1400–1700 cm−1 range that cannot be accounted by the CPLX1 system. SERS spectra are dependent on the Raman excitation wavelength. The calculation of the electronic spectrum suggests the presence of charge-transfer states, which might be responsible for the changes in the SERS spectra. Full article
(This article belongs to the Special Issue Recent Trends in SERS: Sensing and DFT Application)
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14 pages, 4622 KiB  
Article
Sensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrum
by Michele Lemos De Souza, Samuel Valdivia, Juan Carlos Otero and Isabel López-Tocón
Chemosensors 2023, 11(2), 78; https://doi.org/10.3390/chemosensors11020078 - 20 Jan 2023
Cited by 3 | Viewed by 2099
Abstract
Surface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has an endocrine disruptor effect. Silver nanoparticles (AgNPs) synthesized by [...] Read more.
Surface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has an endocrine disruptor effect. Silver nanoparticles (AgNPs) synthesized by using different reducing agents such as hydroxylamine (Ag@HX), citrate (Ag@Cit), borohydride (Ag@BH), and β-cyclodextrin (Ag@βCD) were employed, aiming to select the best standard SERS substrate. The lowest limit of quantification was reached at a concentration of 0.01 mM (2.3 μg/mL) of a sonicated aqueous solution by using Ag@Cit NPs and identifying two enhanced bands recorded at about 350 and 460 cm−1. In order to gain insight into the nature of the enhanced bands, and therefore into which mechanism governs the SERS signal, electrochemical spectra recorded at different electrode potentials were acquired and TD-DFT calculations were applied to a neutral silver complex of BPA, Ag2-BPA, and to its monohydroxylated chemical specie, Ag2-BPA(OH), which is present in sonicated solution. The calculated electronic structure and the resonance Raman spectra point out that a surface plasmon-like resonance inside the silver cluster dominates the SERS spectrum corresponding to the physisorbed BPA(OH) species, a charge transfer enhancement mechanism or an intramolecular resonance transition localized in the phenolic framework was then discarded. Full article
(This article belongs to the Special Issue Recent Trends in SERS: Sensing and DFT Application)
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