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Special Issue "Interplay between Computational and Experimental Photochemistry"

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

Deadline for manuscript submissions: 31 March 2024 | Viewed by 1467

Special Issue Editors

Departamento de Química, Universidad de La Rioja, Logroño, Spain
Interests: photochemistry; photophysics; molecular photoswitches; computational chemistry; organic synthesis; sunscreens; energy storage
Special Issues, Collections and Topics in MDPI journals
Dr. Raúl Losantos
E-Mail Website
Guest Editor Assistant
Departamento de Química, Universidad de La Rioja, Logroño, Spain
Interests: photochemistry; photophysics; molecular photoswitches; computational chemistry; organic synthesis; sunscreens; energy storage

Special Issue Information

Dear Colleagues,

Photochemistry is a crucial discipline in the frontier between physics and chemistry. Light–matter interaction remained underexplained when this topic first emerged. Physical principles of quantum chemistry and engineering advances on lamp sources underwent fast development during the second half of the 20th century, leading to modern photochemistry as it is known today.

In addition, computational methods have gained a lot of interest from the photochemical community as they allow for the study of light–matter interaction. Today, the synergy between computational and experimental studies offers a valuable and comprehensive explanation of the systems under study due to the combined capacity to predict, simulate, and explain photophysical and photochemical properties and processes. This combination of experimental and computational data provides a deeper understanding of many different phenomena.

This Special Issue aims to cover general aspects of photochemistry, particularly regarding the interplay between computational and experimental chemistry. Contributions dealing with experimental, computational, or hybrid approaches are welcome. Synthesis, computational studies, spectroscopic techniques, and combined approaches will be considered.

Dr. Diego Sampedro
Guest Editor

Dr. Raúl Losantos
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 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

  • photochemistry
  • photophysics
  • computational studies
  • photoreactivity
  • excited state
  • spectroscopy

Published Papers (2 papers)

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Research

23 pages, 4319 KiB  
Article
Acid/Base-Triggered Photophysical and Chiroptical Switching in a Series of Helicenoid Compounds
Molecules 2023, 28(21), 7322; https://doi.org/10.3390/molecules28217322 - 29 Oct 2023
Viewed by 426
Abstract
A series of molecules that possess two quinolines, benzoquinolines, or phenanthrolines connected in a chiral fashion by a biaryl junction along with their water-soluble derivatives was developed and characterized. The influence of the structure on the basicity of the nitrogen atoms in two [...] Read more.
A series of molecules that possess two quinolines, benzoquinolines, or phenanthrolines connected in a chiral fashion by a biaryl junction along with their water-soluble derivatives was developed and characterized. The influence of the structure on the basicity of the nitrogen atoms in two heterocycles was examined and the photophysical and chiroptical switching activity of the compounds upon protonation was studied both experimentally and computationally. The results demonstrated that changes in the electronic structure of the protonated vs. neutral species, promoting a bathochromic shift of dominant electronic transitions and alternation of their character from π-to-π* to charge-transfer-type, when additionally accompanied by the high structural flexibility of a system, leading to changes in conformational preferences upon proton binding, produce particularly pronounced modifications of the spectral properties in acidic medium. The latter combined with reversibility of the read-out make some of the molecules in this series very promising multifunctional pH probes. Full article
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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12 pages, 2454 KiB  
Article
Characteristic Photoprotective Molecules from the Sphagnum World: A Solution-Phase Ultrafast Study of Sphagnic Acid
Molecules 2023, 28(16), 6153; https://doi.org/10.3390/molecules28166153 - 21 Aug 2023
Viewed by 794
Abstract
A natural UV-absorbing chromophore extracted from sphagnum mosses, sphagnic acid, is proposed as a new natural support to chemical UV filters for use in cosmetic applications. Sphagnic acid is structurally related to the cinnamate family of molecules, known for their strong UV absorption, [...] Read more.
A natural UV-absorbing chromophore extracted from sphagnum mosses, sphagnic acid, is proposed as a new natural support to chemical UV filters for use in cosmetic applications. Sphagnic acid is structurally related to the cinnamate family of molecules, known for their strong UV absorption, efficient non-radiative decay, and antioxidant properties. In this study, transient electronic absorption spectroscopy is used, in conjunction with steady-state techniques, to model the photodynamics following photoexcitation of sphagnic acid in different solvent systems. Sphagnic acid was found in each system to relax with lifetimes of ~200 fs and ~1.5 ps before generating a cis-isomer photoproduct. This study helps to elucidate the photoprotective mechanism of a new potential natural support to sunscreens, from a unique plant source. Full article
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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