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Feature Review Papers in Physical Chemistry
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Feature Review Papers in Physical Chemistry

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

Deadline for manuscript submissions: closed (31 March 2023) | Viewed by 15552

Special Issue Editor

Dr. Cecilia Coletti

E-Mail Website
Guest Editor
Dipartimento di Farmacia, Università G. d'Annunzio Chieti-Pescara, Via Vestini 31, I-66100 Chieti, Italy
Interests: quantum chemistry; computational chemistry; foundations of quantum mechanics

Special Issue Information

Dear Colleagues,

In this Special Issue, “Featured Review Papers in Physical Chemistry”, Molecules intends to publish high-quality review papers addressing the elucidation of fundamental and/or applicative aspects of cutting-edge Physical Chemistry research.  We especially aim to gather state-of-the-art or perspective papers covering the many structural, mechanistic, dynamical and spectroscopical facets of systems of growing complexity, ranging from elementary processes, nanocluster formation, and nanomaterials to molecular dynamics, both in gas and condesed phases. Studies concerning physico-chemical behavior at the interface between different phases are also of interest.

Dr. Cecilia Coletti
Guest Editor

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.

Published Papers (6 papers)

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Review

24 pages, 2040 KiB  
Review
A Comprehensive Review on Metal Catalysts for the Production of Cyclopentanone Derivatives from Furfural and HMF
by Ying Duan, Yiyi Cheng, Zhi Hu, Chenxu Wang, Dong Sui, Yanliang Yang and Tianliang Lu
Molecules 2023, 28(14), 5397; https://doi.org/10.3390/molecules28145397 - 14 Jul 2023
Cited by 1 | Viewed by 1636
Abstract
The catalytic transformation of biomass-based furan compounds (furfural and HMF) for the synthesis of organic chemicals is one of the important ways to utilize renewable biomass resources. Among the numerous high-value products, cyclopentanone derivatives are a kind of valuable compound obtained by the [...] Read more.
The catalytic transformation of biomass-based furan compounds (furfural and HMF) for the synthesis of organic chemicals is one of the important ways to utilize renewable biomass resources. Among the numerous high-value products, cyclopentanone derivatives are a kind of valuable compound obtained by the hydrogenation rearrangement of furfural and HMF in the aqueous phase of metal–hydrogen catalysis. Following the vast application of cyclopentanone derivatives, this reaction has attracted wide attention since its discovery, and a large number of catalytic systems have been reported to be effective in this transformation. Among them, the design and synthesis of metal catalysts are at the core of the reaction. This review briefly introduces the application of cyclopentanone derivatives, the transformation mechanism, and the pathway of biomass-based furan compounds for the synthesis of cyclopentanone derivatives. The important progress of metal catalysts in the reaction since the first report in 2012 up to now is emphasized, the characteristics and catalytic performance of different metal catalysts are introduced, and the critical role of metal catalysts in the reaction is discussed. Finally, the future development of this transformation process was prospected. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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27 pages, 4108 KiB  
Review
Computational Studies of Au(I) and Au(III) Anticancer MetalLodrugs: A Survey
by Iogann Tolbatov, Alessandro Marrone, Cecilia Coletti and Nazzareno Re
Molecules 2021, 26(24), 7600; https://doi.org/10.3390/molecules26247600 - 15 Dec 2021
Cited by 16 | Viewed by 3066
Abstract
Owing to the growing hardware capabilities and the enhancing efficacy of computational methodologies, computational chemistry approaches have constantly become more important in the development of novel anticancer metallodrugs. Besides traditional Pt-based drugs, inorganic and organometallic complexes of other transition metals are showing increasing [...] Read more.
Owing to the growing hardware capabilities and the enhancing efficacy of computational methodologies, computational chemistry approaches have constantly become more important in the development of novel anticancer metallodrugs. Besides traditional Pt-based drugs, inorganic and organometallic complexes of other transition metals are showing increasing potential in the treatment of cancer. Among them, Au(I)- and Au(III)-based compounds are promising candidates due to the strong affinity of Au(I) cations to cysteine and selenocysteine side chains of the protein residues and to Au(III) complexes being more labile and prone to the reduction to either Au(I) or Au(0) in the physiological milieu. A correct prediction of metal complexes’ properties and of their bonding interactions with potential ligands requires QM computations, usually at the ab initio or DFT level. However, MM, MD, and docking approaches can also give useful information on their binding site on large biomolecular targets, such as proteins or DNA, provided a careful parametrization of the metal force field is employed. In this review, we provide an overview of the recent computational studies of Au(I) and Au(III) antitumor compounds and of their interactions with biomolecular targets, such as sulfur- and selenium-containing enzymes, like glutathione reductases, glutathione peroxidase, glutathione-S-transferase, cysteine protease, thioredoxin reductase and poly (ADP-ribose) polymerase 1. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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18 pages, 2610 KiB  
Review
Organic Phase Change Materials for Thermal Energy Storage: Influence of Molecular Structure on Properties
by Samer Kahwaji and Mary Anne White
Molecules 2021, 26(21), 6635; https://doi.org/10.3390/molecules26216635 - 02 Nov 2021
Cited by 25 | Viewed by 3048
Abstract
Materials that change phase (e.g., via melting) can store thermal energy with energy densities comparable to batteries. Phase change materials will play an increasing role in reduction of greenhouse gas emissions, by scavenging thermal energy for later use. Therefore, it is useful to [...] Read more.
Materials that change phase (e.g., via melting) can store thermal energy with energy densities comparable to batteries. Phase change materials will play an increasing role in reduction of greenhouse gas emissions, by scavenging thermal energy for later use. Therefore, it is useful to have summaries of phase change properties over a wide range of materials. In the present work, we review the relationship between molecular structure and trends in relevant phase change properties (melting temperature, and gravimetric enthalpy of fusion) for about 200 organic compounds from several chemical families, namely alkanes (paraffins), fatty acids, fatty alcohols, esters, diamines, dinitriles, diols, dioic acids, and diamides. We also review availability and cost, chemical compatibility, and thermal and chemical stabilities, to provide practical information for PCM selection. Compounds with even chain alkyl lengths generally give higher melting temperatures, store more thermal energy per unit mass due to more efficient packing, and are of lower cost than the comparable compounds with odd alkyl chains. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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20 pages, 1740 KiB  
Review
Imidazolium Based Ionic Liquids: Unbiased Recovering of Vaporization Enthalpies from Infinite-Dilution Activity Coefficients
by Sergey P. Verevkin
Molecules 2021, 26(19), 5873; https://doi.org/10.3390/molecules26195873 - 28 Sep 2021
Cited by 9 | Viewed by 1687
Abstract
We propose and test an efficient approach for the assessment of the enthalpies of vaporization of ionic liquids at the reference temperature 298.15 K. The approach is based on activity coefficients at infinite dilution of volatile organic solutes in ionic liquids bearing the [...] Read more.
We propose and test an efficient approach for the assessment of the enthalpies of vaporization of ionic liquids at the reference temperature 298.15 K. The approach is based on activity coefficients at infinite dilution of volatile organic solutes in ionic liquids bearing the imidazolium cation of the general formula [Cnmim][Anion]. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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25 pages, 2656 KiB  
Review
Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems
by Debasish Koner, Lizandra Barrios, Tomás González-Lezana and Aditya N. Panda
Molecules 2021, 26(14), 4206; https://doi.org/10.3390/molecules26144206 - 11 Jul 2021
Cited by 2 | Viewed by 2177
Abstract
The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg [...] Read more.
The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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17 pages, 2034 KiB  
Review
Plasma Modeling and Prebiotic Chemistry: A Review of the State-of-the-Art and Perspectives
by Gaia Micca Longo, Luca Vialetto, Paola Diomede, Savino Longo and Vincenzo Laporta
Molecules 2021, 26(12), 3663; https://doi.org/10.3390/molecules26123663 - 16 Jun 2021
Cited by 6 | Viewed by 3117
Abstract
We review the recent progress in the modeling of plasmas or ionized gases, with compositions compatible with that of primordial atmospheres. The plasma kinetics involves elementary processes by which free electrons ultimately activate weakly reactive molecules, such as carbon dioxide or methane, thereby [...] Read more.
We review the recent progress in the modeling of plasmas or ionized gases, with compositions compatible with that of primordial atmospheres. The plasma kinetics involves elementary processes by which free electrons ultimately activate weakly reactive molecules, such as carbon dioxide or methane, thereby potentially starting prebiotic reaction chains. These processes include electron–molecule reactions and energy exchanges between molecules. They are basic processes, for example, in the famous Miller-Urey experiment, and become relevant in any prebiotic scenario where the primordial atmosphere is significantly ionized by electrical activity, photoionization or meteor phenomena. The kinetics of plasma displays remarkable complexity due to the non-equilibrium features of the energy distributions involved. In particular, we argue that two concepts developed by the plasma modeling community, the electron velocity distribution function and the vibrational distribution function, may unlock much new information and provide insight into prebiotic processes initiated by electron–molecule collisions. Full article
(This article belongs to the Special Issue Feature Review Papers in Physical Chemistry)
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