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Magnetic Resonance Spectroscopy

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: closed (23 July 2021) | Viewed by 4543

Special Issue Editor

Institute of Physical and Theoretical Chemistry, University of Bonn, Bonn, Germany
Interests: EPR; pulsed dipolar spectroscopy; oligonucleotides; proteins; spinlabels
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The topic of this Special Issue is magnetic resonance spectroscopy in all its facets including technical and methodological developments, as well as theory and applications to small molecules, natural products, biomolecules, catalysts, and polymers. It aims to cover new research developments and applications of liquid- and solid-state NMR, EPR, EDMR/ODMR, hyperpolarization methods and imaging. Contributions to the Special Issue, in the form of both original research and review articles, may cover all of these aspects of magnetic resonance spectroscopy. Studies with multidisciplinary input, offering new methodologies or insights, are particularly welcome.

I am very much looking forward to your contributions and hope that you can support this Special Issue on “Magnetic Resonance Spectroscopy”.

 

Prof. Dr. Olav Schiemann

Guest Editor

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. Molecules is an international peer-reviewed open access semimonthly 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

  • NMR
  • EPR
  • Hyperpolarization Methods
  • Imaging
  • Biomolecules
  • Material Sciences
  • Catalysis
  • Analytics

Published Papers (2 papers)

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Research

12 pages, 5637 KiB  
Article
New Insights into the Degradation Path of Deltamethrin
Molecules 2021, 26(13), 3811; https://doi.org/10.3390/molecules26133811 - 22 Jun 2021
Cited by 6 | Viewed by 2314
Abstract
Pyrethroids are among the insecticidal compounds indicated by the World Health Organization for mitigation of vector-borne diseases. Active deltamethrin (with chiral configuration α-S,1-R-cis) is one of the most effective pyrethroids characterized by low toxicity to humans, and [...] Read more.
Pyrethroids are among the insecticidal compounds indicated by the World Health Organization for mitigation of vector-borne diseases. Active deltamethrin (with chiral configuration α-S,1-R-cis) is one of the most effective pyrethroids characterized by low toxicity to humans, and it is currently tested as active ingredient for insecticidal paints. Nevertheless, several degradation processes can occur and affect the insecticidal efficacy in the complex paint matrix. In the present study, a detailed NMR analysis of deltamethrin stability has been carried out under stress conditions, mimicking a water-based insecticidal paint environment. Two novel by-products, having a diastereomeric relationship, were identified and their structure was elucidated by combining NMR, HPLC, GC-MS, and ESI-MS analyses. These compounds are the result from a nucleophilic addition involving deltamethrin and one of its major degradation products, 3-phenoxybenzaldehyde. Given the known toxicity of the aldehyde, this reaction could represent a way to reduce its concentration into the matrix. On the other hand, the toxicology of these compounds towards humans should be addressed, as their presence may adversely affect the performance of deltamethrin-containing products. Full article
(This article belongs to the Special Issue Magnetic Resonance Spectroscopy)
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15 pages, 2314 KiB  
Article
Synthesis and Identification of Epoxy Derivatives of 5-Methylhexahydroisoindole-1,3-dione and Biological Evaluation
Molecules 2021, 26(7), 1923; https://doi.org/10.3390/molecules26071923 - 30 Mar 2021
Cited by 3 | Viewed by 1791
Abstract
Cyclic imides belong to a well-known class of organic compounds with various biological activities, promoting a great interest in compounds with this functional group. Due to the structural complexity of some molecules and their spectra, it is necessary to use several spectrometric methods [...] Read more.
Cyclic imides belong to a well-known class of organic compounds with various biological activities, promoting a great interest in compounds with this functional group. Due to the structural complexity of some molecules and their spectra, it is necessary to use several spectrometric methods associated with auxiliary tools, such as the theoretical calculation for the structural elucidation of complex structures. In this work, the synthesis of epoxy derivatives of 5-methylhexahydroisoindole-1,3-diones was carried out in five steps. Diels–Alder reaction of isoprene and maleic anhydride followed by reaction with m-anisidine afforded the amide (2). Esterification of amide (2) with methanol in the presence of sulfuric acid provided the ester (3) that cyclized in situ to give imides 4 and 4-ent. Epoxidation of 4 and 4-ent with meta-chloroperbenzoic acid (MCPBA) afforded 5a and 5b. The diastereomers were separated by silica gel flash column chromatography, and their structures were determined by analyses of the spectrometric methods. Their structures were confirmed by matching the calculated 1H and 13C NMR chemical shifts of (5a and 5b) with the experimental data of the diastereomers using MAE, CP3, and DP4 statistical analyses. Biological assays were carried out to evaluate the potential herbicide activity of the imides. Compounds 5a and 5b inhibited root growth of the weed Bidens pilosa by more than 70% at all the concentrations evaluated. Full article
(This article belongs to the Special Issue Magnetic Resonance Spectroscopy)
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