Special Issue "Chemical Bonding in Crystals and Their Properties"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (31 August 2019).

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
Dr. Yulia V. Nelyubina
E-Mail Website
Guest Editor
Center for molecular composition studies, A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Interests: charge-density analysis; structure–property relations; rational design; molecular magnetism

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 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. 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 1400 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 (4 papers)

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Research

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Open AccessArticle
Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides
Crystals 2019, 9(10), 506; https://doi.org/10.3390/cryst9100506 - 28 Sep 2019
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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Open AccessArticle
Dihydrogen Bonds in Salts of Boron Cluster Anions [BnHn]2− with Protonated Heterocyclic Organic Bases
Crystals 2019, 9(7), 330; https://doi.org/10.3390/cryst9070330 - 28 Jun 2019
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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Open AccessArticle
Molecular Structures Polymorphism the Role of F…F Interactions in Crystal Packing of Fluorinated Tosylates
Crystals 2019, 9(5), 242; https://doi.org/10.3390/cryst9050242 - 07 May 2019
Cited by 1
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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Open AccessReview
Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge
Crystals 2019, 9(9), 478; https://doi.org/10.3390/cryst9090478 - 13 Sep 2019
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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