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Recent Advances in Charge-Transfer/Biomimetic Coordination Chemistry – Electrochemistry, Photochemistry, Catalysis, Biological Application and Theory

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

Deadline for manuscript submissions: closed (30 November 2025) | Viewed by 572

Special Issue Editors


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Guest Editor
Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, UK
Interests: spectroelectrochemistry; redox catalysis; photoinduced electron and energy transfer; molecular laser spectroscopy; organometallic chemistry and metallaaromatics; smart materials and sensors; molecular electronics

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Guest Editor Assistant
Department of Inorganic Chemistry, University of Chemistry and Technology, Prague, Czech Republic
Interests: coordination chemistry; electrochemistry; photochemistry; DFT calculations; catalysis; spectroelectrochemistry

Special Issue Information

Dear Colleagues,

The Special Issue will encompass peer-reviewed papers on coordination and organometallic compounds for multidisciplinary fields, such as catalysis and biological applications. The compounds may vary from small molecules up to supramolecular assemblies, studied by photochemistry, electrochemistry, spectroelectrochemistry, and theoretical calculations.

The scope of this Special Issue includes, but is not limited to, the following topics:

  • The design of compounds for biological applications and catalysis.
  • (Spectro)electrochemical and photochemical properties.
  • Theoretical calculations.

Prof. Dr. Frantisek Hartl
Guest Editor

Dr. Martin Pižl
Guest Editor Assistant

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 250 words) can be sent to the Editorial Office for assessment.

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

  • electrochemistry
  • photochemistry
  • theoretical calculations
  • catalysis
  • biological application
  • synthesis

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Published Papers (1 paper)

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Research

15 pages, 2255 KB  
Article
Photochemical Rearrangements of Pyridine N-Oxides: Pathways to Oxaziridine Derivatives
by Cristian J. Guerra, Yeray A. Rodríguez-Núñez, Efraín Polo-Cuadrado, Mitchell Bacho, Jorge Soto-Delgado, Victor B. Fuentes-Guerrero, Eduardo I. Torres-Olguín, Cristopher A. Fica-Cornejo, Daniela Rodríguez-García, Manuel E. Taborda-Martínez, Leandro Ayarde-Henríquez and Adolfo E. Ensuncho
Molecules 2025, 30(24), 4776; https://doi.org/10.3390/molecules30244776 - 14 Dec 2025
Viewed by 240
Abstract
The photochemical behavior of substituted pyridine N-Oxides is characterized by complex rearrangements culminating in the formation of valuable photoproducts. The CAS(10,8)/cc-pVDZ approach with NEVPT2 corrections is applied to investigate geometric distortions associated with the S1 excited state, conical intersections, and the ultimate [...] Read more.
The photochemical behavior of substituted pyridine N-Oxides is characterized by complex rearrangements culminating in the formation of valuable photoproducts. The CAS(10,8)/cc-pVDZ approach with NEVPT2 corrections is applied to investigate geometric distortions associated with the S1 excited state, conical intersections, and the ultimate transformation of pyridine N-Oxides into oxaziridine-like derivative formations. Our results reveal that the deactivation of the S1 excited state is driven by an out-of-plane rotation of the N-O oxygen atom, resulting in the formation of a lone pair over the nitrogen atom. Along this excited-state reaction pathway, the N-O bond undergoes significant weakening, while a C=C double bond emerges mainly in the excited state. The deactivation at the minimum-energy conical intersection leading to the ground state reveals the formation of an oxaziridine-like intermediate, which subsequently converts into a 1,2-oxazepine derivative. Full article
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