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Editorial

Symmetry in Quantum and Computational Chemistry: Volume 2

by
Alexander S. Novikov
1,2,3,4
1
Institute of Chemistry, Saint Petersburg State University, Universitetskaya Emb., 7/9, 199034 Saint Petersburg, Russia
2
Infochemistry Scientific Center, ITMO University, Kronverksky Pr., 49, bldg. A, 197101 Saint Petersburg, Russia
3
Research Institute of Chemistry, Peoples’ Friendship University of Russia (RUDN University), Miklukho-Maklaya St., 6, 117198 Moscow, Russia
4
Center NTI “Digital Materials Science: New Materials and Substances”, Scientific and Educational Center “Composites of Russia”, Bauman Moscow State Technical University, 2nd Baumanskaya St., 5/1, 105005 Moscow, Russia
Symmetry 2023, 15(8), 1472; https://doi.org/10.3390/sym15081472
Submission received: 17 July 2023 / Accepted: 19 July 2023 / Published: 25 July 2023
(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry, Volume 2)
Versions Notes
The problem of symmetry in quantum and computational chemistry is a paradigm of development in this field of knowledge. Modern ab initio and semi-empirical methods, as well as density functional theory, widely use the group theory formalism for investigations of the 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, volume 2”.
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, technical notes, and highlights) are welcome for consideration.
Our first volume of Special Issue “Symmetry in Quantum and Computational Chemistry” ran successfully and, in this Editorial, I would like to briefly highlight the papers published there.
In [1], the development of an algorithm for water molecules’ symmetrical packing in the closed space of a rectangular parallelepiped was highlighted (the question regarding the closest symmetrical packing of chemical substance species (molecules, ions, polymer chains, nanoparticles, etc.) is a subproblem when predicting the structure of matter, particularly the structure of a crystal, regarding information that makes it possible to predict almost all of its properties, and the design of mathematical models for the closest symmetrical packing is an important and a challenging task in the practical application of optimization theory in theoretical chemistry). In [2], a characterization of the E⊗e Jahn–Teller (a spontaneous symmetry-breaking phenomenon, also known as a case of conical intersection) potential energy surfaces by differential geometry tools was presented. In [3], a synthesis of 2-pyridyltellurenyl bromide via Br2 oxidative cleavage of the Te–Te bond of dipyridylditelluride was reported, and a 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, Te⋯Br, and Te⋯N), forming a 3D supramolecular symmetrical framework. In [4], an encapsulation of rhodamine 6G dye molecules affecting the symmetry of supramolecular crystals of melamine–barbiturate was discussed. In [5], a theoretical study of bonding and atomic charges, as well as a reactivity analysis for closo-borate symmetrical anions [BnHn]2− (n = 5–12), was presented. Finally, in [6], symmetrical noncovalent Br···Br interactions were observed in the crystal structure of exotic primary peroxide.
We believe this renewed Special Issue will attract even more high-quality papers!

Acknowledgments

In commemoration of the 300th anniversary of Saint Petersburg State University’s founding.

Conflicts of Interest

The author declares no conflict of interest.

References

  1. Lorits, E.M.; Gubar, E.A.; Novikov, A.S. Design of the Algorithm for Packaging of Water Molecules in a Fixed Volume. Symmetry 2022, 14, 2453. [Google Scholar] [CrossRef]
  2. Cimpoesu, F.; Mihai, A. Characterizing the E⊗e Jahn–Teller Potential Energy Surfaces by Differential Geometry Tools. Symmetry 2022, 14, 436. [Google Scholar] [CrossRef]
  3. Buslov, I.V.; Novikov, A.S.; Khrustalev, V.N.; Grudova, M.V.; Kubasov, A.S.; Matsulevich, Z.V.; Borisov, A.V.; Lukiyanova, J.M.; Grishina, M.M.; Kirichuk, A.A.; et al. 2-Pyridylselenenyl versus 2-Pyridyltellurenyl Halides: Symmetrical Chalcogen Bonding in the Solid State and Reactivity towards Nitriles. Symmetry 2021, 13, 2350. [Google Scholar] [CrossRef]
  4. Nesterov, P.V.; Shilovskikh, V.V.; Sokolov, A.D.; Gurzhiy, V.V.; Novikov, A.S.; Timralieva, A.A.; Belogub, E.V.; Kondratyuk, N.D.; Orekhov, N.D.; Skorb, E.V. Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate. Symmetry 2021, 13, 1119. [Google Scholar] [CrossRef]
  5. Klyukin, I.N.; Vlasova, Y.S.; Novikov, A.S.; Zhdanov, A.P.; Zhizhin, K.Y.; Kuznetsov, N.T. Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis. Symmetry 2021, 13, 464. [Google Scholar] [CrossRef]
  6. Bolotin, D.S.; Il’in, M.V.; Suslonov, V.V.; Novikov, A.S. Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide. Symmetry 2020, 12, 637. [Google Scholar] [CrossRef] [Green Version]
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MDPI and ACS Style

Novikov, A.S. Symmetry in Quantum and Computational Chemistry: Volume 2. Symmetry 2023, 15, 1472. https://doi.org/10.3390/sym15081472

AMA Style

Novikov AS. Symmetry in Quantum and Computational Chemistry: Volume 2. Symmetry. 2023; 15(8):1472. https://doi.org/10.3390/sym15081472

Chicago/Turabian Style

Novikov, Alexander S. 2023. "Symmetry in Quantum and Computational Chemistry: Volume 2" Symmetry 15, no. 8: 1472. https://doi.org/10.3390/sym15081472

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