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

Deadline for manuscript submissions: closed (15 May 2023) | Viewed by 16637

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Special Issue Editor

Dr. Alexander S. Novikov

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Guest Editor

Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
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 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

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)

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Editorial

Jump to: Research

2 pages, 362 KiB

Open AccessEditorial

Symmetry in Quantum and Computational Chemistry

Alexander S. Novikov

Symmetry 2020, 12(12), 2028; https://doi.org/10.3390/sym12122028 - 08 Dec 2020

Cited by 1 | Viewed by 1610

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)

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Figure 1

Research

Jump to: Editorial

8 pages, 450 KiB

Open AccessArticle

Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume

Ekaterina M. Lorits

Elena A. Gubar

and

Alexander S. Novikov

Symmetry 2022, 14(11), 2453; https://doi.org/10.3390/sym14112453 - 19 Nov 2022

Cited by 2 | Viewed by 918

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 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)

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Figure 1

16 pages, 3841 KiB

Open AccessArticle

Characterizing the E⊗e Jahn–Teller Potential Energy Surfaces by Differential Geometry Tools

Fanica Cimpoesu

and

Adela Mihai

Symmetry 2022, 14(3), 436; https://doi.org/10.3390/sym14030436 - 22 Feb 2022

Cited by 1 | Viewed by 1776

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 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 E⊗e 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)

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11 pages, 5229 KiB

Open AccessEditor’s ChoiceCommunication

2-Pyridylselenenyl versus 2-Pyridyltellurenyl Halides: Symmetrical Chalcogen Bonding in the Solid State and Reactivity towards Nitriles

Zhanna V. Matsulevich

Tatiyana V. Serebryanskaya

Andreii S. Kritchenkov

and

Alexander G. Tskhovrebov

Symmetry 2021, 13(12), 2350; https://doi.org/10.3390/sym13122350 - 07 Dec 2021

Cited by 12 | Viewed by 2466

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 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)

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13 pages, 5401 KiB

Open AccessArticle

Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate

Pavel V. Nesterov

Vladimir V. Shilovskikh

Alexander D. Sokolov

Vladislav V. Gurzhiy

Alexander S. Novikov

Alexandra A. Timralieva

Elena V. Belogub

Nikolay D. Kondratyuk

Nikita D. Orekhov

and

Ekaterina V. Skorb

Symmetry 2021, 13(7), 1119; https://doi.org/10.3390/sym13071119 - 23 Jun 2021

Cited by 9 | Viewed by 3698

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 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)

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10 pages, 919 KiB

Open AccessEditor’s ChoiceArticle

Theoretical Study of closo-Borate Anions [B_nH_n]²⁻ (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

Konstantin Y. Zhizhin

and

Nikolay T. Kuznetsov

Symmetry 2021, 13(3), 464; https://doi.org/10.3390/sym13030464 - 12 Mar 2021

Cited by 19 | Viewed by 2610

Abstract

This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [B_nH_n]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 [B_nH_n]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 [B_nH_n]²⁻ (n = 5–9) can be considered strong and moderate electrophiles, while the closo-borate anions [B_nH_n]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)

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Graphical abstract

7 pages, 3187 KiB

Open AccessCommunication

Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide

and

Symmetry 2020, 12(4), 637; https://doi.org/10.3390/sym12040637 - 17 Apr 2020

Cited by 11 | Viewed by 2052

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 (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)

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