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Crystals
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Frontiers of Applied Crystal Chemistry
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Frontiers of Applied Crystal Chemistry

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

Deadline for manuscript submissions: closed (10 February 2022) | Viewed by 9638

Special Issue Editors

Prof. Dr. Galina M. Kuz'micheva

E-Mail Website
Guest Editor
MIREA - Russian Technological University (RTU MIREA), Moscow, Russia
Interests: diffraction methods; crystal structure; synthesis; properties; forecasting; information technology
Special Issues, Collections and Topics in MDPI journals
Dr. Irina A. Kaurova

E-Mail Website
Guest Editor
MIREA - Russian Technological University (RTU MIREA), Moscow, Russia
Interests: solid state chemistry; crystal structure; crystal growth; X-ray diffraction; crystal defects; functional materials

Special Issue Information

Dear Colleagues,

The creation or improvement of materials for novel functional devices is impossible without the understanding of the fundamental “composition–structure–synthesis conditions–properties” relationship, the establishment of which is the main goal of modern crystal chemistry. Knowledge of all the parts in this chain allows us to purposefully obtain compounds and materials based on them with the desired characteristics and parameters, to control their functional properties, and to simulate new crystal systems and their synthesis conditions, including extreme ones.

By tunning their physical and chemical properties through a proper choice of the composition and structure, crystalline materials have been successfully designed to be applied in many demanding areas of contemporary science and technology. Prediction and obtaining of high-temperature superconductors and superhard materials, new laser and luminescent crystals, crystals with unusual properties, hydrogen energy materials, catalytic systems, and metal–organic polymers are bright results of applying the crystallochemical approach.

Success in the development of this area of science can be achieved only by the joint efforts of specialists in various fields. We invite researchers to contribute to the Special Issue on “Frontiers of Applied Crystal Chemistry”, which is designed to present new ideas and recent achievements in the synthesis of crystalline objects and methods (techniques) for studying their actual compositions and structures with a description of crystallochemical features and to show promising developments in calculating the structures and properties as well as forecasting new materials and their preparation conditions.

 The potential topics include but are not limited to:

  • Current methods for modeling and calculation of compositions and structures;
  • Diffraction and complementary methods for studying the crystal structure of perspective materials;
  • Crystallochemical approaches for designing new materials;
  • Structural behavior by isomorphic substitution and intensive effects;
  • Functional properties and their correlation with composition and structure of materials;
  • Аpplication of crystalline materials in well-known or new fields.
Prof. Dr. Galina M. Kuz'micheva
Dr. Irina A. Kaurova
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

  • information technologies in crystal chemistry
  • new crystalline materials 
  • composition and structure
  • structure and properties
  • diffraction and complementary methods
  • new applications

Published Papers (4 papers)

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Research

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17 pages, 7604 KiB  
Article
Synthesis, Cytotoxic Activity, Crystal Structure, DFT, Molecular Docking Study of β-Enaminonitrile Incorporating 1H-Benzo[f]Chromene Moiety
by Mosa H. Alsehli, Lali M. Al-Harbi, Rawda M. Okasha, Ahmed M. Fouda, Hazem A. Ghabbour, Abd El-Galil E. Amr, Ahmed A. Elhenawy and Ahmed M. El-Agrody
Crystals 2023, 13(1), 24; https://doi.org/10.3390/cryst13010024 - 23 Dec 2022
Cited by 6 | Viewed by 1364
Abstract
In this work, we used microwave irradiation conditions to synthesize β-enaminonitrile (4), which was affirmed using single crystal X-ray diffraction and the different spectral data. Two tumor cell lines, MCF-7 and MCF-7/ADR, as well as two normal cell lines, HFL-1 [...] Read more.
In this work, we used microwave irradiation conditions to synthesize β-enaminonitrile (4), which was affirmed using single crystal X-ray diffraction and the different spectral data. Two tumor cell lines, MCF-7 and MCF-7/ADR, as well as two normal cell lines, HFL-1 and WI-38, were used to assess the anticancer activity of compound 4. The studied molecule exhibited potent efficacy against the MCF-7 and MCF-7/ADR cell lines compared with the reference drugs. Furthermore, target compound 4 had feeble activity against HFL-1 and WI-38. The chemical reactivity was discussed using DFT and QTAIM analysis to study the intrinsic electronic properties of compound 4. A molecular docking study was also conducted to examine their binding affinity to the EGFR. Compound 4 revealed a stable binding mode at the enzyme active pocket more than the reference inhibitor. The docking analysis was performed for molecule (4). Full article
(This article belongs to the Special Issue Frontiers of Applied Crystal Chemistry)
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17 pages, 4349 KiB  
Article
Investigation of the Evolution of the Chemical Structure of Bituminous Coals and Lignite during Pyrolysis
by Yanshan Yin, Zihua Wu, Jianhang Tao, Caiwen Qi, Wei Zhang and Shan Cheng
Crystals 2022, 12(4), 444; https://doi.org/10.3390/cryst12040444 - 22 Mar 2022
Cited by 2 | Viewed by 2092
Abstract
This paper aims to investigate the evolution of the chemical structure of coal char during pyrolysis. Two bituminous coals (coals A and B) and one lignite (coal C) were pyrolyzed in a fixed bed in N2 from 600 °C to 1100 °C. [...] Read more.
This paper aims to investigate the evolution of the chemical structure of coal char during pyrolysis. Two bituminous coals (coals A and B) and one lignite (coal C) were pyrolyzed in a fixed bed in N2 from 600 °C to 1100 °C. The chemical structure of coal char was characterized by Raman spectroscopy and X-ray diffraction (XRD). The carbon and oxygen functionalities of coal char were analyzed by X-ray photoelectron spectroscopy (XPS). The Raman spectroscopic parameters AD/AG (AD1/AG, AD2/AG, and AD3/AG) increased from 600 °C to 900 °C and then decreased after 900 °C, indicating that the degree of order of coal char first decreased and then increased with increasing pyrolysis temperatures (600–1100 °C). The content of graphite-like microcrystalline carbon decreased and then increased with an increase in temperature. Prominent diffraction peaks of microcrystalline carbon for coal chars A and B were observed, but only minerals were shown in diffraction patterns of coal char C since the ash content of coal chars A and B is much lower that that of coal char C. The lateral size of the crystallite plane (La) generally increased between 600 °C and 1100 °C. The relative content of C=O and COOH in coal chars A and B generally decreased as the temperature increased, suggesting an increase in the degree of order at higher temperatures. The oxygen functionalities of coal char were composed of organic oxygen and oxygen-containing bonds of minerals. Full article
(This article belongs to the Special Issue Frontiers of Applied Crystal Chemistry)
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18 pages, 5495 KiB  
Article
Design of Metal-Organic Polymers MIL-53(M3+): Preparation and Characterization of MIL-53(Fe) and Graphene Oxide Composite
by Quang K. Nguyen, Galina M. Kuz’micheva, Evgeny V. Khramov, Roman D. Svetogorov, Ratibor G. Chumakov and Thuy T. Cao
Crystals 2021, 11(11), 1281; https://doi.org/10.3390/cryst11111281 - 22 Oct 2021
Cited by 7 | Viewed by 2738
Abstract
This article presents a crystal chemical analysis, generalization, and systematization of structural characteristics of metal-organic polymers MIL-53(M3+) with M = Al, Cr, Ga, and Fe. The division of the MIL-53(M3+) structures into a morphotropic series was performed, which made [...] Read more.
This article presents a crystal chemical analysis, generalization, and systematization of structural characteristics of metal-organic polymers MIL-53(M3+) with M = Al, Cr, Ga, and Fe. The division of the MIL-53(M3+) structures into a morphotropic series was performed, which made it possible to predict the formation of new compounds or solid solutions with the corresponding composition and structure. The change in the symmetry of MIL-53(M3+) and the causes of polymorphs formation are explained on the basis of crystal chemical rules. The efficiency of the revealed regularities in the structural characteristics of the MIL-53(M3+) phases were experimentally confirmed for MIL-53(Fe) and composite MIL-53(Fe)/GO (GO-graphene oxide) by several methods (powder X-ray, X-ray absorption, and photoelectron spectroscopy). For the first time, different coordination numbers (CN) (CNFe = 4.9 for MIL-53(Fe)—two types of coordination polyhedra with CNFe = 6 and CNFe = 4; CNFe = 4 for MIL-53 (Fe3+)/GO) and the formal charges (FC) of iron ions (variable FC of Fe (2+δ)+ in MIL-53(Fe3+) and Fe2+ in MIL-53(Fe3+)/GO) were found. These experimental data explain the higher photocatalytic activity of MIL-53(Fe3+)/GO in photo-Fenton reactions—RR195 decomposition. Full article
(This article belongs to the Special Issue Frontiers of Applied Crystal Chemistry)
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Review

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16 pages, 4523 KiB  
Review
In Situ Analytical Methods for the Characterization of Mechanochemical Reactions
by Claudia Weidenthaler
Crystals 2022, 12(3), 345; https://doi.org/10.3390/cryst12030345 - 2 Mar 2022
Cited by 9 | Viewed by 2771
Abstract
The interest in mechanochemical reactions and their fields of application have increased enormously in recent times. Mechanically activated reactions offer the advantage of cost-efficiency as well as environmentally friendly syntheses routes. In contrast to thermally induced processes, the energy transfer via the milling [...] Read more.
The interest in mechanochemical reactions and their fields of application have increased enormously in recent times. Mechanically activated reactions offer the advantage of cost-efficiency as well as environmentally friendly syntheses routes. In contrast to thermally induced processes, the energy transfer via the milling media takes place on a local scale. This leads to unique reaction pathways, which often also result in the formation of metastable phases. For the understanding of reaction pathways on a mechanistic level, it is very important to follow the processes taking place in the grinding jar during milling. Besides the measurement of pressure and temperature changes during a mechanochemical reaction, in situ high energy synchrotron X-ray powder diffraction and Raman spectroscopy experiments have been successfully implemented over the last 10 years. This review will highlight the developments which were achieved in the field of in situ monitoring of mechanochemical reactions and their input to the understanding of mechanochemistry. Full article
(This article belongs to the Special Issue Frontiers of Applied Crystal Chemistry)
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