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: 31 January 2022.

Special Issue Editor

Dr. Alexander S. Novikov
E-Mail Website
Guest Editor
Institute of Chemistry, Saint Petersburg State University, St. Petersburg 198504, Russia
Interests: quantum chemistry; computational chemistry; computer modeling; noncovalent interactions; reaction mechanisms
Special Issues and Collections 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 papers will be 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 (4 papers)

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Editorial

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Editorial
Symmetry in Quantum and Computational Chemistry
Symmetry 2020, 12(12), 2028; https://doi.org/10.3390/sym12122028 - 08 Dec 2020
Viewed by 482
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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Research

Jump to: Editorial

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
Viewed by 1027
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)
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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 2 | Viewed by 554
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)
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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 4 | Viewed by 752
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)
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