Kinetics and Modeling of Molecular Reactions

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: closed (31 January 2022) | Viewed by 2233

Special Issue Editors

Coimbra Chemistry Centre, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: reaction dynamics; atmospheric chemistry modeling; electronic structure calculations; theoretical methods; machine learning
Coimbra Chemistry Centre, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: ultrafast spectroscopy; reaction kinetics; photoacoustics; optic materials; protein dynamics
Coimbra Chemistry Centre, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: theoretical and computational chemistry; education in chemistry; history of chemistry and communication of science

Special Issue Information

Dear Colleagues,

Chemical reactions play a central role in many processes, ranging from daily life simple processes and atmospheric chemistry to complex ultrafast photoinduced reactions, being of major relevance in technology-driven actions and playing a core role in many biological systems. The molecular interpretation and experimental apparatus still pose many challenges, such as the use of quantum mechanics when going beyond three atoms, how very short-lived transients and photoproducts can be detected, or simply how to report to non-experts when used in other areas of expertise.

This Special Issue aims to bring together transdisciplinary areas of knowledge that have in its core chemical reactions by modeling and interpreting molecular processes. Theoretically, it covers electronic structure calculations; new methods and machine learning approaches to dynamics and macrokinetic processes; and experimental access to fast reaction kinetics by time-resolved spectroscopic methods, including fluorescence-based, pump-probe, and time or frequency domain techniques. Potential topics include but are not limited to novel methods and instrument designs, photophysical and spectroscopic studies on the kinetics of molecular reactions from the infrared through the ultraviolet, X-ray- or THz-based studies covering timescales from femtoseconds to milliseconds, and scientific systems of interest in chemistry, biophysics and material sciences.

Dr. Pedro Jorge Caridade
Prof. Carlos Serpa
Prof. Sérgio Paulo Jorge Rodrigues
Guest Editors

Manuscript Submission Information

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Keywords

  • molecular dynamics
  • potential energy surfaces
  • machine learning
  • reaction kinetics
  • ultrafast spectroscopy
  • time resolved spectroscopy

Published Papers (1 paper)

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Research

14 pages, 2863 KiB  
Article
Photochemistry of 1-Phenyl-4-Allyl-Tetrazol-5-One: A Theoretical Study Contribution towards Mechanism Elucidation
by Amilcar Duque-Prata, Carlos Serpa and Pedro J. S. B. Caridade
Appl. Sci. 2021, 11(9), 4045; https://0-doi-org.brum.beds.ac.uk/10.3390/app11094045 - 29 Apr 2021
Viewed by 1781
Abstract
The photodegradation mechanism of 1-phenyl-4-allyl-tetrazol-5-one has been studied using (time-dependent) density functional theory with the M06-HF, B3LYP, and PBE0 functionals and the VDZ basis set. All calculations have been carried out using the polarizable continuum model to simulate the solvent effects of methanol. [...] Read more.
The photodegradation mechanism of 1-phenyl-4-allyl-tetrazol-5-one has been studied using (time-dependent) density functional theory with the M06-HF, B3LYP, and PBE0 functionals and the VDZ basis set. All calculations have been carried out using the polarizable continuum model to simulate the solvent effects of methanol. The reaction pathway evolution on the triplet state has been characterised to validate a previously postulated experimental-based mechanism. The transition states and minimums have been initially located by local scanning in partial constrained optimisation, followed by a fully relaxed search procedure. The UV spectra has shown to be better described with PBE0 functional when compared with the experimental results, having the M06-HF a shift of 40 nm. From the energetic point of view, the postulated mechanism has been validated in this work showing a concerted photoextrusion of the N2 molecule. The intramolecular proton transfer occurs at a later stage of the mechanism after cyclization of the allyl group on a triplet biradical intermediate. The photoproduct observed experimentally, a pyrimidinone, has been characterised. The infrared spectroscopic reaction profile has also been proposed. Full article
(This article belongs to the Special Issue Kinetics and Modeling of Molecular Reactions)
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