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Crystals
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Polymorphism in Crystal
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Polymorphism in Crystal

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

Deadline for manuscript submissions: closed (10 May 2020) | Viewed by 24681

Special Issue Editors

Prof. Dr. Mirta Rubčić

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Guest Editor
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, 10000 Zagreb, Croatia
Interests: supramolecular chemistry; tautomerism; chemical crystallography; coordination chemistry; mechanochemistry; polyoxometalates
Special Issues, Collections and Topics in MDPI journals
Dr. Ivica Đilović

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Science, University of Zagreb, 10000 Zagreb, Croatia
Interests: chemical crystallography; supramolecular chemistry; flexible anionic receptors; coordination compounds and polymers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Polymorphism, as a ubiquitous phenomenon where the same chemical entities comprise different solid-state architectures by virtue of their different spatial arrangement and intermolecular connectivity, has been intriguing scientists for more than a century. It is always fascinating to observe how the same building blocks, whether they are single constituents, ionic pairs or multicomponent systems like cocrystals or solvates, can produce a variety of solid phases with unique properties. Therefore, it is not surprising that this phenomenon, and its various aspects, have received considerable attention both in the academic community and industry. Despite recent advances in methodology and technology, with the experience accumulated over the past decades, some features of polymorphism remain puzzling even today. We strongly believe that the combination of traditional (diffraction and thermodynamics) and cutting-edge methods (quantum mechanical modelling and NMR crystallography) will undoubtedly open new venues in the structural landscape of polymorphs, providing completely new perspectives and rationales regarding structure–property relationships. Even though we are still not able to predict the exact number of polymorphs for a particular system, every comprehensively investigated example brings us one step closer to this goal. With that in mind, with the armoury of developed methods and techniques, we are certainly on the right path. Through this issue we would like to highlight the importance of polymorphism in everyday life and to address how new approaches can help in the quest of finding new polymorphic forms.

Prof. Dr. Mirta Rubčić
Prof. Dr. Ivica Đilović
Guest Editors

Manuscript Submission Information

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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

  • polymorphism
  • supramolecular chemistry
  • computational modelling
  • mechanochemistry
  • physical properties
  • diffraction methods
  • solid-state NMR
  • thermodynamics

Published Papers (6 papers)

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Research

9 pages, 1932 KiB  
Article
Determination and Data Correlation of Solubility of Sofosbuvir Polymorphs in Ethyl Acetate + Toluene and Methyl tert-Butyl Ether Binary Solvents at the Temperature Range from 268.15 to 308.15 K
by Wei-Jie Ji, En-Fu Wang and Ming-Hui Qi
Crystals 2020, 10(3), 209; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst10030209 - 17 Mar 2020
Cited by 1 | Viewed by 2934
Abstract
A gravimetric method was used to experimentally determine the (solid + liquid) equilibrium of sofosbuvir of crystalline forms A and B in both ethyl acetate + toluene and methyl tert-butyl ether (MTBE) + toluene binary solvents systems at atmosphere pressure. Experiments were [...] Read more.
A gravimetric method was used to experimentally determine the (solid + liquid) equilibrium of sofosbuvir of crystalline forms A and B in both ethyl acetate + toluene and methyl tert-butyl ether (MTBE) + toluene binary solvents systems at atmosphere pressure. Experiments were carried out at a temperature range of 268.15−308.15 K. Results show that the solubility of sofosbuvir increases with temperature, and the solubility of form B was higher than that of form A. The modified Apelblat model, the CNIBS/Redlich–Kister model, and the combined version of Jouyban–Acree model were employed to correlate the measured solubility data, respectively. Furthermore, an examination of the solid-state stability of the two polymorphs was conducted, finding that form A and form B exhibit good solid-state stability under high temperature, high humidity, and strong light exposure conditions. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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17 pages, 6321 KiB  
Article
Toward an Understanding of the Formation and Desolvation of Methanol Solvate, and Structure of Methanolysis Product: A Case Study of Nicosulfuron
by Huaxiang Zhu, Bei Zhang, Di Wu, Xiaowei Cheng, Guiping Li, Jun Xu, Lina Zhou and Wei Chen
Crystals 2020, 10(3), 157; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst10030157 - 01 Mar 2020
Cited by 3 | Viewed by 2247
Abstract
Nicosulfuron (NS) is a widely used sulfonylurea herbicide because of its high selectivity, broad spectrum of herbicide activity, and excellent performance. In this work, nicosulfuron methanol solvate (NS-MeOH) and [[3-[(Dimethylamino)carbonyl]-2-pyridinyl]sulfonyl]carbamic acid methyl ester (PCM) as a product of methanolysis of NS were obtained. [...] Read more.
Nicosulfuron (NS) is a widely used sulfonylurea herbicide because of its high selectivity, broad spectrum of herbicide activity, and excellent performance. In this work, nicosulfuron methanol solvate (NS-MeOH) and [[3-[(Dimethylamino)carbonyl]-2-pyridinyl]sulfonyl]carbamic acid methyl ester (PCM) as a product of methanolysis of NS were obtained. Both of their structures were determined by a single crystal X-ray diffraction. A broad range of analytical techniques was applied to characterize the NS-MeOH, such as Powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and hot stage microscopy (HSM). Combined with the analysis of the Independent gradient model (IGM), Atom-in-molecules (AIM), and Hirshfeld surface (HS), direct insights into the role of solvent played in the formation of NS-MeOH and the mechanism of solid-to-solid phase transformation of NS-MeOH could be obtained. In addition, the aqueous solubility of NS was improved through the formation of NS-MeOH. A systematic investigation of herbicidal activity of NS and PCM was carried out. It was found that NS and NS-MeOH had similar herbicidal activities at the experimental concentrations while PCM exhibited significantly lower activity. It was suggested that methanolysis of the sulfonylurea bridge in the NS molecule exerted a great influence on the herbicidal activity. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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16 pages, 5608 KiB  
Article
2D Monte Carlo Simulation of Patchy Particles Association and Protein Crystal Polymorph Selection
by Bogdan Ranguelov and Christo Nanev
Crystals 2019, 9(10), 508; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst9100508 - 28 Sep 2019
Cited by 6 | Viewed by 3829
Abstract
Typically, protein crystals inherit the polymorphic form selected by nuclei arising in the solution. However, a transition of a polymorphic form may also occur at a later crystal growth stage. Unfortunately, due to the molecular-scale processes involved, the earliest stages of protein crystal [...] Read more.
Typically, protein crystals inherit the polymorphic form selected by nuclei arising in the solution. However, a transition of a polymorphic form may also occur at a later crystal growth stage. Unfortunately, due to the molecular-scale processes involved, the earliest stages of protein crystal nucleation and polymorph selection remain poorly understood. This paper attempts to elucidate the polymorph selection and crystal growth process in proteins (and colloidal crystals) using 2D Monte Carlo simulations and a computational model with short-range attraction for ‘protein-like’ patchy particles (PPs) of a specific patch geometry, bond width and strength. A relatively narrow temperature range is established whereby parts of the PPs monomers arrange initially in a rapidly growing unstable rhombohedral lattice (Rh). Stable trimers form simultaneously from the monomers remaining in the solution and monomers released from the Rh lattice. These trimers serve as building blocks of a more stable Kagome trihexagonal lattice (TriHex), which appears after a prolonged simulation time. The step-by-step scenario of this polymorphic transition and the specific role of PPs’ geometric and interaction anisotropies are discussed in detail. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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Graphical abstract

11 pages, 1515 KiB  
Article
Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3
by Zoulikha Hebboul, Christine Galez, Djamal Benbertal, Sandrine Beauquis, Yannick Mugnier, Abdelnour Benmakhlouf, Mohamed Bouchenafa and Daniel Errandonea
Crystals 2019, 9(9), 464; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst9090464 - 04 Sep 2019
Cited by 12 | Viewed by 3833
Abstract
Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at [...] Read more.
Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and β = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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10 pages, 8671 KiB  
Article
Polymorph Selection of ROY by Flow-Driven Crystallization
by Iwona Ziemecka, Sindy Gokalp, Sander Stroobants, Fabian Brau, Dominique Maes and Anne De Wit
Crystals 2019, 9(7), 351; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst9070351 - 09 Jul 2019
Cited by 15 | Viewed by 6401
Abstract
The selection of polymorphs of the organic compound 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, ROY, is studied experimentally in the confined space between two horizontal glass plates when an acetone solution of ROY of variable concentration is injected at a variable flow rate into water. Depending on the [...] Read more.
The selection of polymorphs of the organic compound 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, ROY, is studied experimentally in the confined space between two horizontal glass plates when an acetone solution of ROY of variable concentration is injected at a variable flow rate into water. Depending on the local concentration within the radial flow, a polymorph selection is observed such that red prisms are favored close to the injection center while yellow needles are the preferred polymorph close to the edge of the injected ROY domain. At larger flow rates, a buoyancy-driven instability induces stripes at the outer edge of the displacement pattern, in which specific polymorphs are seen to crystallize. Our results evidence the possibility of a selection of ROY polymorph structures in out-of-equilibrium flow conditions. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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9 pages, 1453 KiB  
Article
Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level
by Xuan Hao, Jinfeng Liu, Hongyuan Luo, Yanqiang Han, Wenxin Hu, Jinyun Liu, Jinjin Li and Xiao He
Crystals 2019, 9(5), 256; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst9050256 - 17 May 2019
Cited by 8 | Viewed by 4370
Abstract
Molecular crystal plays an important role in many fields of science and technology, but it often crystallizes in different polymorphs with different physical properties. To guide the experimental synthesis of candidate materials, the atomic-scale model is frequently used to predict the most stable [...] Read more.
Molecular crystal plays an important role in many fields of science and technology, but it often crystallizes in different polymorphs with different physical properties. To guide the experimental synthesis of candidate materials, the atomic-scale model is frequently used to predict the most stable polymorph and its structural properties. Here, we show how an ab initio method can be used to achieve a rapid and accurate prediction of sulfathiazole crystal polymorphs (an antibiotic drug), based on the Gibbs free energy calculation and Raman spectra analysis. At the atmospheric pressure and the temperature of 300 K, we demonstrate that form III (FIII) is the most stable structure of sulfathiazole. The agreement between the predicted and experimental crystal structures corresponds to the order of stability for five sulfathiazole polymorphs as FI < FV < FIV < FII < FIII, which is achieved by employing the density functional theory (DFT) calculations. Full article
(This article belongs to the Special Issue Polymorphism in Crystal)
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