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Symmetry
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Advances in Theoretical and Computational Chemistry
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Advances in Theoretical and Computational Chemistry

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (15 March 2023) | Viewed by 6653

Special Issue Editor

Prof. Dr. Miroslav Iliaš

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Banská Bystrica, Slovakia
Interests: theoretical chemistry; computational chemistry; relativistic quantum chemistry; Linux; programming

Special Issue Information

Dear colleagues,

In this Special Issue on “Advances in Theoretical and Computational Chemistry”, we will focus on achievements in the area of theoretical and computational chemistry. Theoretical chemistry develops generalisations. Theoretical chemistry models are turned into computation software, which can calculate the structures and properties of molecules and solids. At present, computational chemistry has a great predictive power and accompanies many experiments which are hungry for theoretical confirmation. It can—in some cases—reveal unobserved chemical phenomena. It is widely applied in the design of new drugs and materials. Suitable computational chemistry methods for molecular dynamics, electronic structure theory, and other theoretical chemistry areas can serve—if properly applied—as a tool for resolving various chemistry problems.

In our Special Issue, we welcome novel works reporting new theories, methodology, applications in quantum electronic structure, molecular dynamics, and statistical mechanics.

Prof. Dr. Miroslav Iliaš
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. Symmetry is an international peer-reviewed open access monthly 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 2400 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

  • symmetry
  • theoretical chemistry
  • computational chemistry
  • molecules
  • solids
  • electronic structure

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Further information on MDPI's Special Issue polices can be found here.

Published Papers (3 papers)

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Research

9 pages, 2879 KiB  
Article
Computational Insight into the Rope-Skipping Isomerization of Diarylether Cyclophanes
by Thomas J. Summers, Hrishikesh Tupkar, Tyler M. Ozvat, Zoë Tregillus, Kenneth A. Miller and Nathan J. DeYonker
Symmetry 2021, 13(11), 2127; https://doi.org/10.3390/sym13112127 - 9 Nov 2021
Cited by 1 | Viewed by 2318
Abstract
The restricted rotation of chemical bonds may lead to the formation of stable, conformationally chiral molecules. While the asymmetry in chiral molecules is generally observed in the presence of one or more stereocenters, asymmetry exhibited by conformational chirality in compounds lacking stereocenters, called [...] Read more.
The restricted rotation of chemical bonds may lead to the formation of stable, conformationally chiral molecules. While the asymmetry in chiral molecules is generally observed in the presence of one or more stereocenters, asymmetry exhibited by conformational chirality in compounds lacking stereocenters, called atropisomerism, depends on structural and temperature factors that are still not fully understood. This atropisomerism is observed in natural diarylether heptanoids where the length of the intramolecular tether constrains the compounds to isolable enantiomers at room temperature. In this work, we examine the impact tether length has on the activation free energies to isomerization of a diarylether cyclophane substructure with a tether ranging from 6 to 14 carbons. Racemization activation energies are observed to decay from 48 kcal/mol for a 7-carbon tether to 9.2 kcal/mol for a 14-carbon tether. Synthetic efforts to experimentally test these constraints are also presented. This work will likely guide the design and synthesis of novel asymmetric cyclophanes that will be of interest in the catalysis community given the importance of atropisomeric ligands in the field of asymmetric catalysis. Full article
(This article belongs to the Special Issue Advances in Theoretical and Computational Chemistry)
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14 pages, 4586 KiB  
Article
Investigation of Pharmaceutical Importance of 2H-Pyran-2-One Analogues via Computational Approaches
by Samata E. Shetgaonkar, Shiva Prasad Kollur, Renjith Raveendran Pillai, Karthick Thangavel, Sanja J. Armaković, Stevan Armaković, Chandan Shivamallu, Raghavendra G. Amachawadi, Asad Syed, Abdallah M. Elgorban, Ali H. Bahkali and Fateh V Singh
Symmetry 2021, 13(9), 1619; https://doi.org/10.3390/sym13091619 - 3 Sep 2021
Cited by 3 | Viewed by 2745
Abstract
Highly functionalized spirocyclic ketals were synthesized through asymmetric oxidative spirocyclization via carbanion-induced ring transformation of 2H-pyran-2-ones with 1,4-cyclohexandione monoethyleneketal under alkaline conditions. Further acidic-hydrolysis of obtained spirocyclic ketals yields highly substituted 2-tetralone in good yield. Computational analysis based on the DFT [...] Read more.
Highly functionalized spirocyclic ketals were synthesized through asymmetric oxidative spirocyclization via carbanion-induced ring transformation of 2H-pyran-2-ones with 1,4-cyclohexandione monoethyleneketal under alkaline conditions. Further acidic-hydrolysis of obtained spirocyclic ketals yields highly substituted 2-tetralone in good yield. Computational analysis based on the DFT calculations and MD simulations has been performed in order to predict and understand global and local reactivity properties of newly synthesized derivatives. DFT calculations covered fundamental reactivity descriptors such as molecular electrostatic potential and average local ionization energies. Nitrogen atom and benzene rings have been recognized as the most important molecular sites from these aspects. Additionally, to predict whether studied compounds are stable towards the autoxidation mechanism, we have also studied the bond dissociation energies for hydrogen abstraction and identified the derivative which might form potentially genotoxic impurities. Interactions with water, including both global and local aspects, have been covered thanks to the MD simulations and calculations of interaction energies with water, counting of formed hydrogen interactions, and radial distribution functions. MD simulations were also used to identify which excipient could be used together with these compounds, and it has been established that the polyvinylpyrrolidone polymer could be highly compatible with these compounds, from the aspect of calculated solubility parameters. Full article
(This article belongs to the Special Issue Advances in Theoretical and Computational Chemistry)
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21 pages, 5198 KiB  
Article
Diffusion-Limited Reaction Kinetics of a Reactant with Square Reactive Patches on a Plane
by Changsun Eun
Symmetry 2020, 12(10), 1744; https://doi.org/10.3390/sym12101744 - 21 Oct 2020
Cited by 1 | Viewed by 2714
Abstract
We present a simple reaction model to study the influence of the size, number, and spatial arrangement of reactive patches on a reactant placed on a plane. Specifically, we consider a reactant whose surface has an N × N square grid structure, with [...] Read more.
We present a simple reaction model to study the influence of the size, number, and spatial arrangement of reactive patches on a reactant placed on a plane. Specifically, we consider a reactant whose surface has an N × N square grid structure, with each square cell (or patch) being chemically reactive or inert for partner reactant molecules approaching the cell via diffusion. We calculate the rate constant for various cases with different reactive N × N square patterns using the finite element method. For N = 2, 3, we determine the reaction kinetics of all possible reactive patterns in the absence and presence of periodic boundary conditions, and from the analysis, we find that the dependences of the kinetics on the size, number, and spatial arrangement are similar to those observed in reactive patches on a sphere. Furthermore, using square reactant models, we present a method to significantly increase the rate constant by sequentially breaking the patches into smaller patches and arranging them symmetrically. Interestingly, we find that a reactant with a symmetric patch distribution has a power–law relation between the rate constant and the number of reactive patches and show that this works well when the total reactive area is much less than the total surface area of the reactant. Since our N × N discrete models enable us to examine all possible reactive cases completely, they provide a solid understanding of the surface reaction kinetics, which would be helpful for understanding the fundamental aspects of the competitions between reactive patches arising in real applications. Full article
(This article belongs to the Special Issue Advances in Theoretical and Computational Chemistry)
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