Special Issue "Symmetry in Quantum and Computational Chemistry"

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

Deadline for manuscript submissions: 15 May 2023 | Viewed by 9930

Special Issue Editor

Dr. Alexander S. Novikov
E-Mail Website
Guest Editor
1. Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
2. Infochemistry Scientific Center, ITMO University, Lomonosova st., 9, 191002 St. Petersburg, Russia
3. Research Institute of Chemistry, Рeoples’ Friendship University of Russia (RUDN University), Miklukho-Maklaya Street, 6, 117198 Moscow, Russia
Interests: noncovalent interactions; computer modeling; computational chemistry; quantum chemistry; reaction mechanisms; DFT; QTAM
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The problem of symmetry in quantum and computational chemistry is a paradigm of development of this field of knowledge. Modern ab initio and semi-empirical methods as well as density functional theory widely use the group theory formalism for investigation of nature and various properties of different periodic chemical systems (crystalline solids, polymers, surfaces and films, nanotubes) and molecules. Researchers in various fields of theoretical chemistry and related disciplines (physics, crystallography, mathematics, computer software development) are welcome to submit their works on this topic in our Special Issue “Symmetry in Quantum and Computational Chemistry”.

The aim of this Special Issue is to highlight and overview modern trends and attract the attention of the scientific community to the problem of symmetry in quantum and computational chemistry.

All types of papers (reviews, mini-reviews, full papers, short communications, and technical notes, highlights) are welcome for consideration.

Dr. Alexander S. Novikov
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 1800 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

  • quantum chemistry
  • computational chemistry
  • computer modeling
  • symmetry
  • ab initio calculations
  • density functional theory
  • semi-empirical methods
  • group theory
  • periodic systems
  • wave function analysis

Published Papers (7 papers)

Order results
Result details
Select all
Export citation of selected articles as:

Editorial

Jump to: Research

Editorial
Symmetry in Quantum and Computational Chemistry
Symmetry 2020, 12(12), 2028; https://doi.org/10.3390/sym12122028 - 08 Dec 2020
Cited by 1 | Viewed by 1097
Abstract
Symmetry is a paradigm of quantum and computational chemistry (Figure 1) [...] Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Research

Jump to: Editorial

Article
Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume
Symmetry 2022, 14(11), 2453; https://doi.org/10.3390/sym14112453 - 19 Nov 2022
Viewed by 346
Abstract
The question about the closest symmetrical packing of chemical substance species (molecules, ions, polymer chains, nanoparticles, etc.) is a subproblem of predicting the structure of matter, in particular, the structure of a crystal, information about which makes it possible to predict almost all [...] Read more.
The question about the closest symmetrical packing of chemical substance species (molecules, ions, polymer chains, nanoparticles, etc.) is a subproblem of predicting the structure of matter, in particular, the structure of a crystal, information about which makes it possible to predict almost all of its properties. The design of mathematical models for the closest symmetrical packing is an important and a challenging task for the practical application of optimization theory in theoretical chemistry. Here, we report about the development of the algorithm for water molecules’ symmetrical packing in a closed space of rectangular parallelepiped. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Article
Characterizing the Ee Jahn–Teller Potential Energy Surfaces by Differential Geometry Tools
Symmetry 2022, 14(3), 436; https://doi.org/10.3390/sym14030436 - 22 Feb 2022
Viewed by 799
Abstract
The term ‘mathematical chemistry’ is mostly associated with applications of graph theory in topological issues of 3D chemical structures, thought of as a collection of atoms as dots and bonds as lines. We propose here new directions in this field, coming from the [...] Read more.
The term ‘mathematical chemistry’ is mostly associated with applications of graph theory in topological issues of 3D chemical structures, thought of as a collection of atoms as dots and bonds as lines. We propose here new directions in this field, coming from the side of theoretical chemistry approached with modern computational tools. Possible challenges are proposed in using ancillary tools of differential geometry for examining the potential energy surfaces of certain specific structural prototypes. Concretely, we describe here the geodesics on the surfaces related to the potential energy functions of the so-called Ee Jahn–Teller effect, a spontaneous symmetry-breaking phenomenon also known as a case of conical intersection. To illustrate the case, first-principles (ab initio) quantum chemical calculations are performed on the cyclo-propenyl molecular radical C3H3. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Communication
2-Pyridylselenenyl versus 2-Pyridyltellurenyl Halides: Symmetrical Chalcogen Bonding in the Solid State and Reactivity towards Nitriles
Symmetry 2021, 13(12), 2350; https://doi.org/10.3390/sym13122350 - 07 Dec 2021
Cited by 7 | Viewed by 1546
Abstract
The synthesis of 2-pyridyltellurenyl bromide via Br2 oxidative cleavage of the Te–Te bond of dipyridylditelluride is reported. Single-crystal X-ray diffraction analysis of 2-pyridyltellurenyl bromide demonstrated that the Te atom of 2-pyridyltellurenyl bromide was involved in four different noncovalent contacts: Te⋯Te interactions, two [...] Read more.
The synthesis of 2-pyridyltellurenyl bromide via Br2 oxidative cleavage of the Te–Te bond of dipyridylditelluride is reported. Single-crystal X-ray diffraction analysis of 2-pyridyltellurenyl bromide demonstrated that the Te atom of 2-pyridyltellurenyl bromide was involved in four different noncovalent contacts: Te⋯Te interactions, two Te⋯Br ChB, and one Te⋯N ChB contact forming 3D supramolecular symmetrical framework. In contrast to 2-pyridylselenenyl halides, the Te congener does not react with nitriles furnishing cyclization products. 2-Pyridylselenenyl chloride was demonstrated to easily form the corresponding adduct with benzonitrile. The cyclization product was studied by the single-crystal X-ray diffraction analysis, which revealed that in contrast to earlier studied cationic 1,2,4-selenadiazoles, here we observed that the adduct with benzonitrile formed supramolecular dimers via Se⋯Se interactions in the solid state, which were never observed before for 1,2,4-selenadiazoles. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Article
Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate
Symmetry 2021, 13(7), 1119; https://doi.org/10.3390/sym13071119 - 23 Jun 2021
Cited by 4 | Viewed by 2321
Abstract
Supramolecular organic systems can be used as a host for the encapsulation of small organic molecules. Here, we chose melamine barbiturate as a robust system capable of supramolecular assembly and the Rhodamine 6G dye entrapment as a guest molecule. The encapsulation of the [...] Read more.
Supramolecular organic systems can be used as a host for the encapsulation of small organic molecules. Here, we chose melamine barbiturate as a robust system capable of supramolecular assembly and the Rhodamine 6G dye entrapment as a guest molecule. The encapsulation of the dye was investigated by UV-visible spectroscopy, SEM and optical fluorescent microscopy while the insight into the crystal structure of the system was obtained by single crystal and powder XRD. For investigation of the system’s properties on a molecular level, the DFT and Classical Molecular Dynamics methods were utilized. Surprisingly, both theoretical and experimental data show not only the successful encapsulation of Rhodamine 6G molecules inside the supramolecular assembly, but also that inclusion of such molecules leads to the drastic improvement in the organic crystal shape. The melamine barbiturate in presence of the Rhodamine 6G molecules tend to form crystals with lesser degree of twinning and higher symmetry in shape than the ones without dye molecules. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Article
Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis
Symmetry 2021, 13(3), 464; https://doi.org/10.3390/sym13030464 - 12 Mar 2021
Cited by 11 | Viewed by 1417
Abstract
This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density [...] Read more.
This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [BnHn]2− increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more negative values of atomic charges as compared with atoms from equatorial positions. The mean values of boron and hydrogen atomic charges tend to be more positive with the increasing of boron cluster size. Global and local reactivity descriptors using conceptual density functional theory (DFT) theory have been calculated. Based on this theory, the closo-borate anions [BnHn]2− (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [BnHn]2− (n = 10–12) can be considered marginal electrophiles. Fukui functions for electrophilic attack have been calculated. Fukui functions correlate well with atomic charges of the closo-borate anions. Boron atoms in apical positions have the most positive values of Fukui functions. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Graphical abstract

Communication
Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide
Symmetry 2020, 12(4), 637; https://doi.org/10.3390/sym12040637 - 17 Apr 2020
Cited by 6 | Viewed by 1419
Abstract
4-Bromobenzamidrazone reacts with cyclopentanone giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-1,2,4-triazole, which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br···Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules [...] Read more.
4-Bromobenzamidrazone reacts with cyclopentanone giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-1,2,4-triazole, which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br···Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br···Br is type I halogen···halogen contacts and their estimated energy is 2.2–2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state. Full article
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)
Show Figures

Figure 1

Back to TopTop