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Crystals
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Chemical Bonding in Crystals and Their Properties
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Chemical Bonding in Crystals and Their Properties

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Organic Crystalline Materials".

Deadline for manuscript submissions: closed (10 December 2019) | Viewed by 27053

Printed Edition Available!
A printed edition of this Special Issue is available here.

Special Issue Editors

Dr. Anna V. Vologzhanina

E-Mail Website
Guest Editor
X-ray diffraction center, A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Interests: crystallograpy; big data analysis; crystallographic databases; Voronoi tessellation; solid-state reactions
Prof. Dr. Yulia V. Nelyubina

E-Mail Website
Guest Editor
A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov str. 28, Moscow, Russia
Interests: intermolecular interactions; molecular design; molecular magnetism; paramagnetic NMR spectroscopy; spin crossover; structure–property correlations; transition metal complexes; X-ray diffraction

Special Issue Information

Dear Colleagues,

Unravelling an intricate network of interatomic interactions and their relations to different behaviours of chemical compounds is a key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proved to be very helpful in addressing many important chemical problems in modern material science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge-density analysis made possible by X-ray diffraction, the information collected over the years through this technique (and easily mined from huge databases) has a tremendous use in drug design, in the conception of materials for gas storage and separation applications, and in electronic devices development.

For this Special Issue, we invite all the crystallographers and theoreticians to share their efforts in understanding chemical bonding in crystals and applying such knowledge for the rational design of materials with the desired properties.

Dr. Anna V. Vologzhanina
Dr. Yulia V. Nelyubina
Guest Editors

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. Crystals 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 2600 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

  • big data analysis
  • charge-density analysis
  • crystal engineering
  • rational design
  • structure–property relations
  • X-ray diffraction

Published Papers (8 papers)

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Editorial

Jump to: Research, Review

2 pages, 154 KiB  
Editorial
Special Issue Editorial: Chemical Bonding in Crystals and Their Properties
by Anna V. Vologzhanina and Yulia V. Nelyubina
Crystals 2020, 10(3), 194; https://doi.org/10.3390/cryst10030194 - 12 Mar 2020
Cited by 1 | Viewed by 1531
Abstract
Relations between physicochemical properties of chemical compounds exploited in many modern applications (including optical, magnetic, electrical, mechanical, and others) and interatomic interactions that operate in their crystals are the key to the successful design of new crystalline materials, in which X-ray crystallography has [...] Read more.
Relations between physicochemical properties of chemical compounds exploited in many modern applications (including optical, magnetic, electrical, mechanical, and others) and interatomic interactions that operate in their crystals are the key to the successful design of new crystalline materials, in which X-ray crystallography has proved to be an invaluable tool [...] Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)

Research

Jump to: Editorial, Review

11 pages, 1513 KiB  
Article
Chirality Control in Crystalline Ni(II) Complexes of Thiophosphorylated Thioureas
by Olga Kataeva, Kirill Metlushka, Zilya Yamaleeva, Kamil Ivshin, Ruzal Zinnatullin, Kristina Nikitina, Dilyara Sadkova, Elena Badeeva, Oleg Sinyashin and Vladimir Alfonsov
Crystals 2019, 9(12), 606; https://doi.org/10.3390/cryst9120606 - 20 Nov 2019
Cited by 3 | Viewed by 1895
Abstract
Chirality control over the formation of Ni(II) complexes with chiral thiophosphorylated thioureas was achieved via breaking the symmetry of nickel coordination geometry by the introduction of the pyridine ligand, while centrosymmetric meso-complexes are formed from racemic ligands in case of square-planar nickel [...] Read more.
Chirality control over the formation of Ni(II) complexes with chiral thiophosphorylated thioureas was achieved via breaking the symmetry of nickel coordination geometry by the introduction of the pyridine ligand, while centrosymmetric meso-complexes are formed from racemic ligands in case of square-planar nickel coordination. Centrosymmetric heterochiral arrangement is observed in crystals of ligands themselves through N–H⋅⋅⋅S hydrogen bonds in intermolecular dimers. Molecular homochirality in tetragonal pyramidal complexes is further transferred to supramolecular homochiral arrangement via key–lock steric interactions. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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14 pages, 6941 KiB  
Article
Identification of Structural Motifs Using Networks of Hydrogen-Bonded Base Interactions in RNA Crystallographic Structures
by Hazrina Yusof Hamdani and Mohd Firdaus-Raih
Crystals 2019, 9(11), 550; https://doi.org/10.3390/cryst9110550 - 24 Oct 2019
Cited by 6 | Viewed by 2511
Abstract
RNA structural motifs can be identified using methods that analyze base–base interactions and the conformation of a structure’s backbone; however, these approaches do not necessarily take into consideration the hydrogen bonds that connect the bases or the networks of inter-connected hydrogen-bonded bases that [...] Read more.
RNA structural motifs can be identified using methods that analyze base–base interactions and the conformation of a structure’s backbone; however, these approaches do not necessarily take into consideration the hydrogen bonds that connect the bases or the networks of inter-connected hydrogen-bonded bases that are found in RNA structures. Large clusters of RNA bases that are tightly inter-connected by a network of hydrogen bonds are expected to be stable and relatively rigid substructures. Such base arrangements could therefore be present as structural motifs in RNA structures, especially when there is a requirement for a highly stable support platform or substructure to ensure the correct folding and spatial maintenance of functional sites that partake in catalysis or binding interactions. In order to test this hypothesis, we conducted a search in available RNA crystallographic structures in the Protein Data Bank database using queries that searched for profiles of bases inter-connected by hydrogen bonds. This method of searching does not require to have prior knowledge of the arrangement being searched. Our search results identified two clusters of six bases that are inter-connected by a network of hydrogen bonds. These arrangements of base sextuples have never been previously reported, thus making this the first report that proposes them as novel RNA tertiary motifs. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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14 pages, 10507 KiB  
Article
Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides
by Irina Yushina, Natalya Tarasova, Dmitry Kim, Vladimir Sharutin and Ekaterina Bartashevich
Crystals 2019, 9(10), 506; https://doi.org/10.3390/cryst9100506 - 28 Sep 2019
Cited by 25 | Viewed by 2793
Abstract
The interrelation between noncovalent bonds and physicochemical properties is in the spotlight due to the practical aspects in the field of crystalline material design. Such study requires a number of similar substances in order to reveal the effect of structural features on observed [...] Read more.
The interrelation between noncovalent bonds and physicochemical properties is in the spotlight due to the practical aspects in the field of crystalline material design. Such study requires a number of similar substances in order to reveal the effect of structural features on observed properties. For this reason, we analyzed a series of three substituted thiazolo[2,3-b][1,3]thiazinium triiodides synthesized by an iodocyclization reaction. They have been characterized with the use of X-ray diffraction, Raman spectroscopy, and thermal analysis. Various types of noncovalent interactions have been considered, and an S…I chalcogen bond type has been confirmed using the electronic criterion based on the calculated electron density and electrostatic potential. The involvement of triiodide anions in the I…I halogen and S…I chalcogen bonding is reflected in the Raman spectroscopic properties of the I–I bonds: identical bond lengths demonstrate different wave numbers of symmetric triiodide vibration and different values of electron density at bond critical points. Chalcogen and halogen bonds formed by the terminal iodine atom of triiodide anion and numerous cation…cation pairwise interactions can serve as one of the reasons for increased thermal stability and retention of iodine in the melt under heating. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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13 pages, 1708 KiB  
Article
Dihydrogen Bonds in Salts of Boron Cluster Anions [BnHn]2− with Protonated Heterocyclic Organic Bases
by Varvara V. Avdeeva, Anna V. Vologzhanina, Elena A. Malinina and Nikolai T. Kuznetsov
Crystals 2019, 9(7), 330; https://doi.org/10.3390/cryst9070330 - 28 Jun 2019
Cited by 20 | Viewed by 2764
Abstract
Dihydrogen bonds attract much attention as unconventional hydrogen bonds between strong donors of H-bonding and polyhedral (car)borane cages with delocalized charge density. Salts of closo-borate anions [B10H10]2− and [B12H12]2− with protonated organic [...] Read more.
Dihydrogen bonds attract much attention as unconventional hydrogen bonds between strong donors of H-bonding and polyhedral (car)borane cages with delocalized charge density. Salts of closo-borate anions [B10H10]2− and [B12H12]2− with protonated organic ligands 2,2’-dipyridylamine (BPA), 1,10-phenanthroline (Phen), and rhodamine 6G (Rh6G) were selectively synthesized to investigate N−H...H−B intermolecular bonding. It was found that the salts contain monoprotonated and/or diprotonated N-containing cations at different ratios. Protonation of the ligands can be implemented in an acidic medium or in water because of hydrolysis of metal cations resulting in the release of H3O+ cations into the reaction solution. Six novel compounds were characterized by X-ray diffraction and FT-IR spectroscopy. It was found that strong dihydrogen bonds manifest themselves in FT-IR spectra that allows one to use this technique even in the absence of crystallographic data. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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15 pages, 4937 KiB  
Article
Molecular Structures Polymorphism the Role of F…F Interactions in Crystal Packing of Fluorinated Tosylates
by Dmitry E. Arkhipov, Alexander V. Lyubeshkin, Alexander D. Volodin and Alexander A. Korlyukov
Crystals 2019, 9(5), 242; https://doi.org/10.3390/cryst9050242 - 07 May 2019
Cited by 14 | Viewed by 4085
Abstract
The peculiarities of interatomic interactions formed by fluorine atoms were studied in four tosylate derivatives p-CH3C6H4OSO2CH2CF2CF3 and p-CH3C6H4OSO2CH2(CF2) [...] Read more.
The peculiarities of interatomic interactions formed by fluorine atoms were studied in four tosylate derivatives p-CH3C6H4OSO2CH2CF2CF3 and p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5, 7) using X-ray diffraction and quantum chemical calculations. Compounds p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5) were crystallized in several polymorph modifications. Analysis of intermolecular bonding was carried out using QTAIM approach and energy partitioning. All compounds are characterized by crystal packing of similar type and the contribution of intermolecular interactions formed by fluorine atoms to lattice energy is raised along with the increase of their amount. The energy of intra- and intermolecular F…F interactions is varied in range 0.5–13.0 kJ/mol. Total contribution of F…F interactions to lattice energy does not exceed 40%. Crystal structures of studied compounds are stabilized mainly by C-H…O and C-H…F weak hydrogen bonds. The analysis of intermolecular interactions and lattice energies in polymorphs of p-CH3C6H4OSO2CH2(CF2)nCHF2 (n = 1, 5) has shown that most stabilized are characterized by the least contribution of F…F interactions. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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Review

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22 pages, 4761 KiB  
Review
Organoelement Compounds Crystallized In Situ: Weak Intermolecular Interactions and Lattice Energies
by Alexander D. Volodin, Alexander A. Korlyukov and Alexander F. Smol’yakov
Crystals 2020, 10(1), 15; https://doi.org/10.3390/cryst10010015 - 31 Dec 2019
Cited by 5 | Viewed by 2982
Abstract
The in situ crystallization is the most suitable way to obtain a crystal of a low-melting-point compound to determine its structure via X-Ray diffraction. Herein, the intermolecular interactions and some crystal properties of low-melting-point organoelement compounds (lattice energies, melting points, etc.) are discussed. [...] Read more.
The in situ crystallization is the most suitable way to obtain a crystal of a low-melting-point compound to determine its structure via X-Ray diffraction. Herein, the intermolecular interactions and some crystal properties of low-melting-point organoelement compounds (lattice energies, melting points, etc.) are discussed. The discussed structures were divided into two groups: organoelement compounds of groups 13–16 and organofluorine compounds with other halogen atoms (Cl, Br, I). The most of intermolecular interactions in the first group are represented by weak hydrogen bonds and H···H interactions. The crystal packing of the second group of compounds is stabilized by various interactions between halogen atoms in conjunction with hydrogen bonding and stacking interactions. The data on intermolecular interactions from the analysis of crystal packing allowed us to obtain correlations between lattice energies and Hirshfeld molecular surface areas, molecular volumes, and melting points. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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40 pages, 4947 KiB  
Review
Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge
by Anna V. Vologzhanina
Crystals 2019, 9(9), 478; https://doi.org/10.3390/cryst9090478 - 13 Sep 2019
Cited by 42 | Viewed by 7850
Abstract
Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure and structure–property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with [...] Read more.
Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure and structure–property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported. Full article
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
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