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Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions...
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Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions of Prof. Henry Mantsch

A special issue of Spectroscopy Journal (ISSN 2813-446X).

Deadline for manuscript submissions: 31 December 2024 | Viewed by 2726

Special Issue Editors

Prof. Dr. Rui Fausto

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Guest Editor
Department of Chemistry, Coimbra Chemistry Center (CQC-IMS), University of Coimbra, 3004-535 Coimbra, Portugal
Interests: photochemistry; molecular cryo- and biospectroscopy; quantum chemistry; molecular structure; photophysics; chemometrics
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Turrell Sylvia

E-Mail Website
Guest Editor
LASIRE, Université de Lille, 59650 Villeneuve d’ascq, France
Interests: nanomaterials; glasses; biomaterials; optical waveguides; vibrational spectroscopies of biological tissues

Special Issue Information

Dear Colleagues,

Prof Dr. Henry Mantsch is well-known by nearly all molecular spectroscopists as one of the leaders in the application of molecular spectroscopy at the interface of physics, chemistry, biology, and medicine. He is a principal pioneer of biospectroscopy, being one of the first scientists to perform the deconvolution of bands for the quantitative spectroscopic analysis of proteins. In addition, his research groups pioneered the development of multispectral imaging techniques for the analysis and classification of human tissues and fluids.

This journal issue aims to praise Prof. Mantsch for his many contributions to spectroscopy. It also aims to demonstrate how his visions of “interfacial” spectroscopy have become a reality. The contributions will reflect developments of spectral and analytical techniques used in various physical, biological, and medicinal chemistry fields. New applications in the field of biomedical spectroscopy will also be presented.

Prof. Dr. Rui Fausto
Prof. Dr. Turrell Sylvia
Guest Editors

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 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

  • molecular
  • biospectroscopy
  • chemometrics
  • Mossbauer
  • imaging
  • surface enhanced
  • medical applications
  • tissue analysis

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Published Papers (3 papers)

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Research

18 pages, 1978 KiB  
Article
Infrared Spectroscopy and Photochemistry of Ethyl Maltol in Low-Temperature Argon Matrix
by İsa Sıdır, Susy Lopes, Timur Nikitin, Yadigar Gülseven Sıdır and Rui Fausto
Spectrosc. J. 2024, 2(4), 188-205; https://doi.org/10.3390/spectroscj2040013 - 3 Oct 2024
Viewed by 451
Abstract
Ethyl maltol was investigated using matrix isolation infrared spectroscopy and DFT calculations. In an argon matrix (14.5 K), the compound was found to exist in a single conformer (form I), characterized by an intramolecular hydrogen bond with an estimated energy of ~17 kJ [...] Read more.
Ethyl maltol was investigated using matrix isolation infrared spectroscopy and DFT calculations. In an argon matrix (14.5 K), the compound was found to exist in a single conformer (form I), characterized by an intramolecular hydrogen bond with an estimated energy of ~17 kJ mol−1. The IR spectrum of this conformer was assigned, and the molecule’s potential energy landscape was explored to understand the relative stability and isomerization dynamics of the conformers. Upon annealing the matrix to 41.5 K, ethyl maltol was found to predominantly aggregate into a centrosymmetric dimer (2× conformer I) bearing two intermolecular hydrogen bonds with an estimated energy of ca. 28 kJ mol−1 (per bond). The UV-induced (λ > 235 nm) photochemistry of the matrix-isolated ethyl maltol was also investigated. After 1 min of irradiation, band markers of two rearrangement photoproducts formed through the photoinduced detachment-attachment (PIDA) mechanism, in which the ethyl maltol radical acts as an intermediate, were observed: 1-ethyl-3-hydroxy-6-oxibicyclo [3.1.0] hex-3-en-2-one and 2-ethyl-2H-pyran-3,4-dione. The first undergoes subsequent reactions, rearranging to 4-hydroxy-4-propanoylcyclobut-2-en-1-one and photofragmenting to cyclopropenone and 2-hydroxybut-1-en-1-one. Other final products were also observed, specifically acetylene and CO (the expected fragmentation products of cyclopropenone), and CO2. Overall, the study demonstrated ethyl maltol’s high reactivity under UV irradiation, with significant photochemical conversion occurring within minutes. The rapid photochemical conversion, with complete consumption of the compound in 20 min, should be taken into account in designing practical applications of ethyl maltol. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions of Prof. Henry Mantsch)
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9 pages, 2785 KiB  
Article
Experimental and Theoretical Insight into Different Species of p-Aminothiophenol Adsorbed on Silver Nanoparticles
by María Rosa López-Ramírez, Laura García-Gómez, Arantxa Forte-Castro and Rafael Contreras-Cáceres
Spectrosc. J. 2024, 2(3), 145-153; https://doi.org/10.3390/spectroscj2030009 - 28 Jul 2024
Viewed by 751
Abstract
The adsorption of p-aminothiophenol (PATP) on metallic nanostructures is a very interesting phenomenon that depends on many factors, and because of that, PATP is an increasingly important probe molecule in surface-enhanced Raman spectroscopy (SERS) due to its strong interaction with Ag and Au, [...] Read more.
The adsorption of p-aminothiophenol (PATP) on metallic nanostructures is a very interesting phenomenon that depends on many factors, and because of that, PATP is an increasingly important probe molecule in surface-enhanced Raman spectroscopy (SERS) due to its strong interaction with Ag and Au, its intense SERS signal, and its significance in molecular electronics. In our study, the SERS spectra of PATP on silver colloids were investigated and we considered several factors, such as the effect of the adsorbate concentration, the nature of the metallic nanoparticles, and the excitation wavelength. Differences between the SERS spectra recorded at high and low concentrations of PATP were explained and DFT calculations of different species were performed in order to support the experimental results. Additionally, time-dependent density-functional theory (TD-DFT) calculations were used to simulate the UV spectra of each species and to determine the MOs involved in each transition. The presence of different species of PATP adsorbed onto the metal surface gave rise to the acquisition of simultaneous SERS signals from those species and the consequent overlapping of some bands with new SERS bands coming from the dimerization of PATP. This work helped to discern which species is responsible for each SERS spectrum under particular experimental conditions. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions of Prof. Henry Mantsch)
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14 pages, 3420 KiB  
Article
Conformational Analysis of Trifluoroacetyl Triflate, CF3C(O)OSO2CF3: Experimental Vibrational and DFT Investigation
by Agustín Spaltro, Melina G. Peluas, Carlos O. Della Védova and Rosana M. Romano
Spectrosc. J. 2024, 2(2), 68-81; https://doi.org/10.3390/spectroscj2020005 - 8 Jun 2024
Viewed by 926
Abstract
The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through experimental vibrational methods (gas-phase FTIR, liquid-phase Raman, and Ar matrix FTIR spectroscopy) and density functional theory (DFT) calculations. A potential energy surface was computed using the B3P86/6-31+g(d) approximation [...] Read more.
The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through experimental vibrational methods (gas-phase FTIR, liquid-phase Raman, and Ar matrix FTIR spectroscopy) and density functional theory (DFT) calculations. A potential energy surface was computed using the B3P86/6-31+g(d) approximation as a function of the dihedral angles τ1 = CC−OS and τ2 = CO−SC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp, and cc-pvtz). The global minimum corresponds to a syn–anti conformer (the C=O double-bound syn with respect the O−S single bond and the C−O single bond anti with respect to S−C single bond). The other two minima represent enantiomeric syn–gauche forms. The Ar matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broadband UV–visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperature was composed of approximately 60–70% of the syn–anti conformer and 30–40% of the syn–gauche form. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions of Prof. Henry Mantsch)
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