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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 3940

Special Issue Editors

Prof. Dr. Rui Fausto

E-Mail Website
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 most molecular spectroscopists as a leader in the application of molecular spectroscopy at the interface of physics, chemistry, biology, and medicine. He was a principal pioneer of biospectroscopy, as 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.

Henry passed away on October 23rd, in 2024. He leaves behind a legacy of scientific brilliance, mentorship, and unwavering dedication to his field. His memory will live on through the countless lives he touched and the enduring impact of his work. He will be deeply missed but forever cherished.

This journal issue aims to praise Prof. Mantsch for his many contributions to spectroscopy and demonstrate how his visions of “interfacial” spectroscopy have become a reality. The contributions will reflect developments in 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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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. Spectroscopy Journal is an international peer-reviewed open access quarterly 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 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 (5 papers)

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Research

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23 pages, 3421 KiB  
Article
Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Band Intensities of F4TCNQ and Its Anion
by Carlo Saporiti, Luigi Brambilla, Matteo Tommasini, Mirella Del Zoppo, Chiara Castiglioni and Giuseppe Zerbi
Spectrosc. J. 2024, 2(4), 264-286; https://doi.org/10.3390/spectroscj2040016 - 15 Nov 2024
Viewed by 244
Abstract
2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) is a molecule widely employed as a very effective p-dopant of semi-conducting polymers, such as poly(3-hexylthiophene-2,5-diyl) (P3HT). The CN stretching transitions of F4TCNQ are exceptionally sensitive to the charge state of the molecule, thus allowing the doping diagnosis via IR spectroscopy. [...] Read more.
2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) is a molecule widely employed as a very effective p-dopant of semi-conducting polymers, such as poly(3-hexylthiophene-2,5-diyl) (P3HT). The CN stretching transitions of F4TCNQ are exceptionally sensitive to the charge state of the molecule, thus allowing the doping diagnosis via IR spectroscopy. Less pronounced frequency shifts can reveal characteristics of the intermolecular environment. We present a systematic study based on Density Functional Theory (DFT) calculations and on experiments aimed at exploring how different factors, such as the charge state and the environment, modify the vibrational spectra of F4TCNQ. While several effects on the vibrational frequencies are well known and have been thoroughly investigated in the past, this study focuses on the infrared intensities of the CN stretching modes and reveals that they are strongly affected both by the charge state of the molecule and by the surrounding medium: it is then mandatory to consider such remarkable intensity modulation for any quantitative diagnosis based on spectroscopic measurements, e.g., concerning the number of F4TCNQ molecules involved in the formation of charge transfer complexes. 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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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 696
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 878
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 1040
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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Review

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48 pages, 9198 KiB  
Review
Illuminating Malaria: Spectroscopy’s Vital Role in Diagnosis and Research
by Bayden R. Wood, John A. Adegoke, Thulya Chakkumpulakkal Puthan Veettil, Ankit Dodla, Keith Dias, Neha Mehlawat, Callum Gassner, Victoria Stock, Sarika Joshi, Magdalena Giergiel, Diana E. Bedolla and Philip Heraud
Spectrosc. J. 2024, 2(4), 216-263; https://doi.org/10.3390/spectroscj2040015 - 15 Nov 2024
Viewed by 308
Abstract
Spectroscopic techniques have emerged as crucial tools in the field of malaria research, offering immense potential for improved diagnosis and enhanced understanding of the disease. This review article pays tribute to the pioneering contributions of Professor Henry Mantsch in the realm of clinical [...] Read more.
Spectroscopic techniques have emerged as crucial tools in the field of malaria research, offering immense potential for improved diagnosis and enhanced understanding of the disease. This review article pays tribute to the pioneering contributions of Professor Henry Mantsch in the realm of clinical biospectroscopy, by comprehensively exploring the diverse applications of spectroscopic methods in malaria research. From the identification of reliable biomarkers to the development of innovative diagnostic approaches, spectroscopic techniques spanning the ultraviolet to far-infrared regions have played a pivotal role in advancing our knowledge of malaria. This review will highlight the multifaceted ways in which spectroscopy has contributed to the field, with a particular emphasis on its impact on diagnostic advancements and drug research. By leveraging the minimally invasive and highly accurate nature of spectroscopic techniques, researchers have made significant strides in improving the detection and monitoring of malaria parasites. These advancements hold the promise of enhancing patient outcomes and aiding in the global efforts towards the eradication of this devastating disease. 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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