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Interplay between Computational and Experimental Photochemistry
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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: 30 November 2024 | Viewed by 6507

Special Issue Editors

Dr. Diego Sampedro

E-Mail Website
Guest Editor
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

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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

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Published Papers (5 papers)

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Research

13 pages, 1268 KiB  
Article
Schiff Bases Derived from Pyridoxal 5′-Phosphate and 2-X-Phenylamine (X = H, OH, SH): Substituent Effects on UV-Vis Spectra and Hydrolysis Kinetics
by Maksim N. Zavalishin, Aleksei N. Kiselev and George A. Gamov
Molecules 2024, 29(15), 3504; https://doi.org/10.3390/molecules29153504 - 26 Jul 2024
Viewed by 851
Abstract
Schiff bases are compounds that are widely distributed in nature and have practical value for industry and biomedicine. Another important use of Schiff bases is identifying metal ions and different molecules, including proteins. Their proneness to hydrolysis limits the utilization of Schiff bases [...] Read more.
Schiff bases are compounds that are widely distributed in nature and have practical value for industry and biomedicine. Another important use of Schiff bases is identifying metal ions and different molecules, including proteins. Their proneness to hydrolysis limits the utilization of Schiff bases to mainly non-aqueous solutions. However, by introducing –OH and –SH substituents to aromatic amine-bearing rings, it is possible to increase the resilience of the Schiff base to destruction in water. The present paper discusses how the hydroxyl or thiol group influences the spectral properties and kinetics of the hydrolysis and formation of Schiff bases derived from pyridoxal 5′-phosphate and aniline, 2-hydroxyaniline, and 2-mercaptoaniline using quantum chemical data. The spectral variation between different imines can be explained by taking into account the geometry and frontier molecular orbital alteration induced by the substituents. The changes in the hydrolysis rate are analyzed using the computed values of local reactivity indices. Full article
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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15 pages, 3587 KiB  
Article
A Portrait of the Chromophore as a Young System—Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives
by Raúl Losantos, Giacomo Prampolini and Antonio Monari
Molecules 2024, 29(8), 1752; https://doi.org/10.3390/molecules29081752 - 12 Apr 2024
Cited by 1 | Viewed by 731
Abstract
The study of fast non-equilibrium solvent relaxation in organic chromophores is still challenging for molecular modeling and simulation approaches, and is often overlooked, even in the case of non-adiabatic dynamics simulations. Yet, especially in the case of photoswitches, the interaction with the environment [...] Read more.
The study of fast non-equilibrium solvent relaxation in organic chromophores is still challenging for molecular modeling and simulation approaches, and is often overlooked, even in the case of non-adiabatic dynamics simulations. Yet, especially in the case of photoswitches, the interaction with the environment can strongly modulate the photophysical outcomes. To unravel such a delicate interplay, in the present contribution we resorted to a mixed quantum–classical approach, based on quantum mechanically derived force fields. The main task is to rationalize the solvent reorganization pathways in chromophores derived from cyclocurcumin, which are suitable for light-activated chemotherapy to destabilize cellular lipid membranes. The accurate and reliable decryption delivered by the quantum-derived force fields points to important differences in the solvent’s reorganization, in terms of both structure and time scale evolution. Full article
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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15 pages, 3694 KiB  
Article
Tropospheric Photochemistry of 2-Butenedial: Role of the Triplet States, CO and Acrolein Formation, and the Experimentally Unidentified Carbonyl Compound—Theoretical Study
by Andrea Maranzana and Glauco Tonachini
Molecules 2024, 29(3), 575; https://doi.org/10.3390/molecules29030575 - 24 Jan 2024
Viewed by 958
Abstract
Solar irradiation of 2-butenedial in the lower troposphere mainly produces isomeric ketene-enol (a key intermediate product), furanones, and maleic anhydride, the formation pathways of which were investigated in a previous study. The other main products were carbon monoxide and an experimentally unidentified carbonyl [...] Read more.
Solar irradiation of 2-butenedial in the lower troposphere mainly produces isomeric ketene-enol (a key intermediate product), furanones, and maleic anhydride, the formation pathways of which were investigated in a previous study. The other main products were carbon monoxide and an experimentally unidentified carbonyl compound. This was the subject of the present study. The oxidative reaction mechanisms were studied using DFT calculations. Water intervention is found essential. Its addition and subsequent water-assisted isomerizations (an ene-gem-diol/enol and a carboxylic acid/enol form), followed by cyclization, lead to an interesting cyclic carbonyl compound, but this pathway appears to be rather energy demanding. An alternative implies water cooperation in a ketene-enol + carboxylic acid/enol addition that gives the relevant anhydride. The anhydride is proposed as a candidate for the experimentally unidentified carbonyl product. Regarding CO and acrolein formation, the role of the triplet states, as defined by the probability of intersystem crossing from the excited singlet state S1 to T2 and T1, is discussed. The T1 photolysis pathway connecting butenedial to propenal + CO was then defined. Full article
(This article belongs to the Special Issue Interplay between Computational and Experimental Photochemistry)
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23 pages, 4319 KiB  
Article
Acid/Base-Triggered Photophysical and Chiroptical Switching in a Series of Helicenoid Compounds
by Laure Guy, Maëlle Mosser, Delphine Pitrat, Jean-Christophe Mulatier, Mercedes Kukułka, Monika Srebro-Hooper, Erwann Jeanneau, Amina Bensalah-Ledoux, Bruno Baguenard and Stéphan Guy
Molecules 2023, 28(21), 7322; https://doi.org/10.3390/molecules28217322 - 29 Oct 2023
Cited by 1 | Viewed by 1268
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
by Michael Hymas, Irene Casademont-Reig, Stéphane Poigny and Vasilios G. Stavros
Molecules 2023, 28(16), 6153; https://doi.org/10.3390/molecules28166153 - 21 Aug 2023
Cited by 1 | Viewed by 2015
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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