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Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results (II)

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

Deadline for manuscript submissions: 30 November 2024 | Viewed by 2603

Special Issue Editors


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Guest Editor
Department of Civil and Environmental Engineering, Università degli Studi di Perugia, Perugia, Italy
Interests: computational chemistry; theoretical chemistry Ab initio calculations; density functional calculations; astrochemistry astrobiology; catalysis; atmospheric chemistry
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Civil & Environmental Engineering, Universita degli Studi di Perugia, Perugia, Italy
Interests: dynamics of elementary chemical processes (combustion and atmospheric chemistry); production and characterization of excited and ionic species relevant in planetary ionospheres and astrochemistry; double photoionization of chiral molecules; photo-degradation mechanisms of biomolecules exposed to ionizing radiation; photocatalytic efficiency of TiO2 powders in the degradation of atmospheric pollutants species; analytical and environmental chemistry; environmental radioactivity; green fuels production by carbon dioxide hydrogenation reaction with and without solid phase catalysis; chemical characterization of officinal plants and fruits (nutritional and pharmacological properties)
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to collect papers investigating recent theoretical and experimental efforts exploiting new insights, methods, and techniques applied to the study of the microscopic dynamics of elementary chemical reactions. In particular, an overview of the most powerful calculation methods currently available will be published for the identification and characterization of the nature and strength of intermolecular interactions able to describe chemical reactivity. Topics include reactions between neutral species of interest in combustion, including ion–molecule reactions and those involving excited and radical species, from processes relevant for surface physics to the fundamentals of gas-phase stereodynamics, up to the physical chemistry of plasmas, planetary ionospheres, and astrochemistry, as well as complex systems of biochemical interest.

Prof. Dr. Marzio Rosi
Prof. Dr. Stefano Falcinelli
Guest Editors

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

  • potential energy surface
  • molecular reaction dynamics
  • theoretical chemistry ab initio calculations
  • combustion
  • astrochemistry
  • astrobiology
  • atmospheric chemistry
  • catalysis
  • calculation of kinetic parameters
  • modeling dust and icy grain structures and properties
  • modeling processes at the grain surfaces

Published Papers (4 papers)

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Research

21 pages, 2867 KiB  
Article
Computational Insights into Cyclodextrin Inclusion Complexes with the Organophosphorus Flame Retardant DOPO
by Le Ma, Yongguang Zhang, Puyu Zhang and Haiyang Zhang
Molecules 2024, 29(10), 2244; https://doi.org/10.3390/molecules29102244 - 10 May 2024
Viewed by 276
Abstract
Cyclodextrins (CDs) were used as green char promoters in the formulation of organophosphorus flame retardants (OPFRs) for polymeric materials, and they could reduce the amount of usage of OPFRs and their release into the environment by forming [host:guest] inclusion complexes with them. Here, [...] Read more.
Cyclodextrins (CDs) were used as green char promoters in the formulation of organophosphorus flame retardants (OPFRs) for polymeric materials, and they could reduce the amount of usage of OPFRs and their release into the environment by forming [host:guest] inclusion complexes with them. Here, we report a systematic study on the inclusion complexes of natural CDs (α-, β-, and γ-CD) with a representative OPFR of DOPO using computational methods of molecular docking, molecular dynamics (MD) simulations, and quantum mechanical (QM) calculations. The binding modes and energetics of [host:guest] inclusion complexes were analyzed in details. α-CD was not able to form a complete inclusion complex with DOPO, and the center of mass distance [host:guest] distance amounted to 4–5 Å. β-CD and γ-CD allowed for a deep insertion of DOPO into their hydrophobic cavities, and DOPO was able to frequently change its orientation within the γ-CD cavity. The energy decomposition analysis based on the dispersion-corrected density functional theory (sobEDAw) indicated that electrostatic, orbital, and dispersion contributions favored [host:guest] complexation, while the exchange–repulsion term showed the opposite. This work provides an in-depth understanding of using CD inclusion complexes in OPFRs formulations. Full article
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11 pages, 931 KiB  
Article
Ionic Route to Atmospheric Relevant HO2 and Protonated Formaldehyde from Methanol Cation and O2
by Mauro Satta, Daniele Catone, Mattea Carmen Castrovilli, Francesca Nicolanti and Antonella Cartoni
Molecules 2024, 29(7), 1484; https://doi.org/10.3390/molecules29071484 - 27 Mar 2024
Viewed by 630
Abstract
Gas-phase ion chemistry influences atmospheric processes, particularly in the formation of cloud condensation nuclei by producing ionic and neutral species in the upper troposphere–stratosphere region impacted by cosmic rays. This work investigates an exothermic ionic route to the formation of hydroperoxyl radical (HO [...] Read more.
Gas-phase ion chemistry influences atmospheric processes, particularly in the formation of cloud condensation nuclei by producing ionic and neutral species in the upper troposphere–stratosphere region impacted by cosmic rays. This work investigates an exothermic ionic route to the formation of hydroperoxyl radical (HO2) and protonated formaldehyde from methanol radical cation and molecular oxygen. Methanol, a key atmospheric component, contributes to global emissions and participates in various chemical reactions affecting atmospheric composition. The two reactant species are of fundamental interest due to their role in atmospheric photochemical reactions, and HO2 is also notable for its production during lightning events. Our experimental investigations using synchrotron radiation reveal a fast hydrogen transfer from the methyl group of methanol to oxygen, leading to the formation of CH2OH+ and HO2. Computational analysis corroborates the experimental findings, elucidating the reaction dynamics and hydrogen transfer pathway. The rate coefficients are obtained from experimental data and shows that this reaction is fast and governed by capture theory. Our study contributes to a deeper understanding of atmospheric processes and highlights the role of ion-driven reactions in atmospheric chemistry. Full article
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12 pages, 2532 KiB  
Article
AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization
by Weiqi Wang, Xiangyue Liu and Jesús Pérez-Ríos
Molecules 2024, 29(1), 222; https://doi.org/10.3390/molecules29010222 - 31 Dec 2023
Viewed by 723
Abstract
AlF is a relevant molecule in astrochemistry as a tracer of F-bearing molecules. Additionally, AlF presents diagonal Franck-Condon factors and can be created very efficiently in the lab, which makes it a prototypical molecular for laser cooling. However, very little is known about [...] Read more.
AlF is a relevant molecule in astrochemistry as a tracer of F-bearing molecules. Additionally, AlF presents diagonal Franck-Condon factors and can be created very efficiently in the lab, which makes it a prototypical molecular for laser cooling. However, very little is known about the reaction dynamics of AlF. In this work, we report on the reaction dynamics of AlF–AlF between 200 and 1000 K using ab initio molecular dynamics and a highly efficient active learning approach for the potential energy surface, including all degrees of freedom. As a result, we identify the main reaction mechanisms and the lifetime of the intermediate complex AlF–AlF relevant to astrochemistry environments and regions in buffer gas cells. Full article
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13 pages, 1723 KiB  
Article
The Sticking of N2 on W(100) Surface: An Improvement in the Description of the Adsorption Dynamics Further Reconciling Theory and Experiment
by Maria Rutigliano and Fernando Pirani
Molecules 2023, 28(22), 7546; https://doi.org/10.3390/molecules28227546 - 11 Nov 2023
Cited by 1 | Viewed by 574
Abstract
The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface in which long-range interactions are suitably characterized and represented by the Improved Lennard–Jones function. The new potential energy surface is used to carry out [...] Read more.
The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface in which long-range interactions are suitably characterized and represented by the Improved Lennard–Jones function. The new potential energy surface is used to carry out molecular dynamics simulations by adopting a semiclassical collisional method that explicitly includes the interaction with the surface phonons. The results of the sticking probability, evaluated as a function of the collision energy, are in good agreement with those obtained in the experiments and improve the already good comparison recently obtained with calculations performed using interactions from the Density Functional Theory method and corrected for long-range van der Waals contributions. The dependence of trapping probability on the surface temperature for a well-defined collision energy has also been investigated. Full article
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