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

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

Deadline for manuscript submissions: closed (31 December 2024) | Viewed by 9551

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Prof. Dr. Rui Fausto

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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
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Prof. Dr. Turrell Sylvia

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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

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Keywords

molecular
biospectroscopy
chemometrics
Mossbauer
imaging
surface enhanced
medical applications
tissue analysis

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Published Papers (9 papers)

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Research

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12 pages, 2722 KiB

Open AccessArticle

Effect of Dehydration on Light-Adapted States of Bacterial Reaction Centers Studied by Time-Resolved Rapid-Scan FTIR Difference Spectroscopy

by Alberto Mezzetti, Marco Malferrari, Francesco Francia and Giovanni Venturoli

Spectrosc. J. 2025, 3(1), 5; https://doi.org/10.3390/spectroscj3010005 - 1 Feb 2025

Viewed by 484

Abstract

Dehydration is known to affect the rate of electron transfer backreaction from the light-induced charge separation state P⁺Q_A⁻ to the neutral ground state PQ_A in photosynthetic bacterial Reaction Centers. On the other hand, a 20 s continuous illumination period has been demonstrated to induce (at 297 K) formation of one or more light-adapted states at different levels of dehydration; these light-adapted states are believed to be related to peculiar response(s) from the protein. In this work, we applied time-resolved rapid-scan FTIR difference spectroscopy to investigate the protein response under dehydrated conditions (RH = 11%) at 281 K both after a flash and under prolonged continuous illumination. Time-resolved FTIR difference spectra recorded after a laser flash show a protein recovery almost synchronous to the electron transfer backreaction P⁺Q_A⁻ → PQ_A. Time-resolved FTIR difference spectra recorded after 20.5 s of continuous illumination (RH = 11%, T = 281 K) surprisingly show almost the same kinetics of electron transfer back reaction compared to spectra recorded after a laser flash. This means that the mechanism of formation of a light-adapted stabilized state is less effective compared to the same hydration level at 297 K and to the RH = 76% hydration level (both at 281 K and 297 K). Time-resolved FTIR difference spectra after continuous illumination also suggest that the 1666 cm⁻¹ protein backbone band decays faster than marker bands for the electron transfer back reaction P⁺Q_A⁻ → PQ_A. Finally, FTIR double-difference spectra (FTIR difference spectrum recorded after 18.4 s illumination minus flash-induced FTIR difference spectrum) suggest that at RH = 11%, a light-adapted state different from the one observed at RH = 76% is formed. A possible interpretation is that at RH = 11%, the protein response is modified by the fact that only protons can move easily, differently from water molecules, as instead observed for RH = 76%. This probably makes the formation of a real light-adapted P⁺Q_A⁻ stabilized state at RH = 11% unfeasible. 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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10 pages, 2543 KiB

Open AccessArticle

Geometry Change of 1,3-Dicyanobenzene upon Electronic Excitation from a Franck–Condon Fit of Several Fluorescence Emission Spectra

by Jascha Martini, Simran Amar and Michael Schmitt

Spectrosc. J. 2025, 3(1), 4; https://doi.org/10.3390/spectroscj3010004 - 21 Jan 2025

Viewed by 454

Abstract

The change in the geometry of 1,3-dicyanobenzene upon electronic excitation to the lowest excited singlet state has been elucidated by simultaneous Franck–Condon (FC) fits of the fluorescence emission spectra originating from the vibrationless origin and from four vibronic bands. The geometry changes obtained from the FC fits were compared to the results of ab initio calculations at the SCS-CC2/cc-pVTZ level of theory. We found close agreement between the spectral determination and the theoretical prediction of the geometry changes upon excitation. The aromatic ring opens upon excitation, resulting in a symmetrically distorted structure in the excited state. 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, 2738 KiB

Open AccessArticle

Optical Gain in Eu-Doped Hybrid Nanocrystals Embedded SiO₂-HfO₂-ZnO Ternary Glass-Ceramic Waveguides

by Subhabrata Ghosh, Sylvia Turrell, Maurizio Ferrari and Shivakiran Bhaktha B. N.

Spectrosc. J. 2025, 3(1), 3; https://doi.org/10.3390/spectroscj3010003 - 18 Jan 2025

Viewed by 451

Abstract

Rare-earth doped transparent glass-ceramic waveguides are playing a very crucial role in integrated optics. We fabricated ZnO-HfO₂ hybrid nanocrystals embedded with 70 SiO₂–(30-x) HfO₂–x ZnO (x = 0, 2, 5 and 7 mol %) ternary transparent glass-ceramic waveguides doped with 1 mol % Eu-ions. The formation and size of the nanocrystals evolved with an increase in ZnO concentration in the glass-ceramic waveguides. In this context, key factors of such nanocrystals embedded active glass-ceramic waveguides were optical losses and transparency. A lab-built m-line experimental set-up was used for the characterization of the waveguides. On the other hand, optical gain measurements of the Eu-doped hybrid nanocrystals embedded glass-ceramic waveguides were performed using the variable stripe length method. The optical amplification of the waveguides was investigated on the red emission line (⁵D₀ → ⁷F₂) of Eu-ions pumped by a 532 nm laser in a stripe-like geometry generated by a cylindrical lens. Here, we report, the optical gain in rare-earth activated glass-ceramic waveguides with nanocrystals of varying sizes formed in the waveguides with increasing ZnO concentration. 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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16 pages, 7981 KiB

Open AccessArticle

Vibrational Markers of a Model Circulating Metastatic Cells LLC-R9

by Olena Gnatyuk, Denys Kolesnyk, Taras Voitsitskyi, Sergiy Karakhim, Andriy Nikolenko, Andrej Dementjev, Galina Solyanik and Galyna Dovbeshko

Spectrosc. J. 2024, 2(4), 306-321; https://doi.org/10.3390/spectroscj2040018 - 26 Nov 2024

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Abstract

Metastasis in oncological diseases remains one of the main reasons for negative prognosis regarding treatment. Any new data on the biophysical and biochemical characteristics of circulating metastatic cells will help to develop a concept for antimetastatic therapy. In this study, we found a number of differences in the spectroscopic and morphological features of circulating metastatic cells. FT-IR and Raman spectra cultivated by adhesive and de-adhesive methods (with the latter used as a model for metastatic cells) have shown spectroscopic features, namely in FT-IR spectra in the region of CH stretching vibrations, which are associated with structural rearrangements in the cell membrane, as well as changes in the intensity and position of the PO₂⁻ group vibration bands correlated with proliferative activity. The spectral features in the regions of OH stretching and Amide I vibrations as well as other spectral markers of the metastatic cells grown under different cultivation conditions were derived. Raman spectra showed a redistribution of the amino acid Tyr/Trp (tryptophan to tyrosine) ratio and in Tyr doublet intensity in the region of 500–900 cm⁻¹, as well as varying glycogen levels in different cells. The spectroscopic markers are in accordance with biochemical data. CARS and confocal optical microscopy were applied to determine the state of the cells and the F-actin expression level, which turned out to be higher for adhesive cells in comparison with de-adhesive cells. The shape and the morphological properties of the cells differ drastically. The correlation of vibrational markers with biochemical data and the cytofluorometric method was discussed. 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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23 pages, 3421 KiB

Open AccessArticle

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 608

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. 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

Open AccessArticle

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 1094

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 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

Open AccessArticle

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 1227

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, 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

Open AccessArticle

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

Cited by 1 | Viewed by 1329

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 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

Open AccessReview

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 1872

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 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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