Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Spectroscopy Journal
Special Issues
Vibrational Spectroscopy and Biospectroscopy: Commemorative Issue Saluting the Pioneering Contributions...
share announcement

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: 30 September 2024 | Viewed by 852

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 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

Manuscripts should be submitted online at mdpi.longhoe.net 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. 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

Published Papers (1 paper)

Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

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 556
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)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-1
Back to TopTop