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Crystals
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Novel Hydrogen-bonded Materials with Significant Physical Properties
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Novel Hydrogen-bonded Materials with Significant Physical Properties

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

Deadline for manuscript submissions: closed (30 November 2019) | Viewed by 22963

Special Issue Editor

Prof. Dr. Ivan Němec

E-Mail Website
Guest Editor
Department of Inorganic Chemistry, Faculty of Science, Charles University, Hlavova 8, 128 43 Prague, Czech Republic
Interests: crystal engineering; IR spectroscopy; Raman spectroscopy; nonlinear optics; crystal structure; phase transitions; hydrogen bonds; solid state chemistry

Special Issue Information

Dear Colleagues,

The forming of crystal depends not only on the symmetry of the involved molecules and ions but mainly on intermolecular (supramolecular) interactions, which direct the mutual assembly of building blocks. From the whole range of these interactions of a different nature, the hydrogen bonds can be considered the most important. From the chemical point of view, hydrogen-bonded crystals range from organic materials and molecular co-crystals to ionic salts, metal coordination polymeric structures and inorganic salts. This wide and heterogeneous family of materials also exhibits a very wide range of significant physical properties. Hydrogen-bonded crystals are mainly studied in materials science due to their exceptional mechanical, electronic, magnetic, and optical properties.

This Special Issue will provide an international forum aimed at covering a broad description of research involving novel hydrogen-bonded materials with significant physical properties. Scientists working in a wide range of disciplines concerning this class of promising materials are invited to contribute to this issue.

The potential topics related to H-bonded materials include, but are not limited to:

- Crystal engineering and the crystal growth of novel materials (linear and nonlinear optical materials, magnetic materials, ferroic materials, proton conductors, etc.)

- Characterisation of novel materials and their physical properties

- Studies of structure–property relations

- Hydrogen bonding in crystals

- Phase stability, polymorphism and phase transitions

- Applications of novel materials

Prof. Dr. Ivan Němec
Guest Editor

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 2100 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

  • Hydrogen bond
  • Supramolecular chemistry
  • Crystal structure
  • Crystal engineering
  • Physical properties
  • Phase transition
  • Phase characterisation

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Published Papers (6 papers)

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Research

12 pages, 25000 KiB  
Article
Self-Assembly Motifs of Water in Crystals of Palladium β-Amino Acid Complexes Influenced by Methyl Substitution on the Amino Acid Backbone
by David B. Hobart, Vraj G. Patel, Heather Pendergrass, Jacqueline Florio and Joseph S. Merola
Crystals 2019, 9(11), 590; https://doi.org/10.3390/cryst9110590 - 9 Nov 2019
Cited by 2 | Viewed by 2769
Abstract
Amino acid complexes of transition metals show interesting hydrogen-bonding motifs. In this paper, the syntheses and structures of three β-amino acid complexes of palladium that differ only by the substitution on the β-carbon will be discussed. With only hydrogen on the [...] Read more.
Amino acid complexes of transition metals show interesting hydrogen-bonding motifs. In this paper, the syntheses and structures of three β-amino acid complexes of palladium that differ only by the substitution on the β-carbon will be discussed. With only hydrogen on the β-carbon, no additional water is incorporated into the crystal lattice and hydrogen-bonding is all complex-to-complex. With the addition of one and two methyl groups on the amino acid β-carbon, water is incorporated into the crystal lattice giving intricate water networks held together by complex-to-water and water-to-water hydrogen-bonding networks. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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24 pages, 8615 KiB  
Article
Crystal Structure, Raman Spectroscopy and Dielectric Properties of New Semiorganic Crystals Based on 2-Methylbenzimidazole
by E. V. Balashova, F. B. Svinarev, A. A. Zolotarev, A. A. Levin, P. N. Brunkov, V. Yu. Davydov, A. N. Smirnov, A. V. Redkov, G. A. Pankova and B. B. Krichevtsov
Crystals 2019, 9(11), 573; https://doi.org/10.3390/cryst9110573 - 31 Oct 2019
Cited by 11 | Viewed by 3779
Abstract
New single crystals, based on 2-methylbenzimidazole (MBI), of MBI-phosphite (C16H24N4O7P2), MBI-phosphate-1 (C16H24N4O9P2), and MBI-phosphate-2 (C8H16N2O9P [...] Read more.
New single crystals, based on 2-methylbenzimidazole (MBI), of MBI-phosphite (C16H24N4O7P2), MBI-phosphate-1 (C16H24N4O9P2), and MBI-phosphate-2 (C8H16N2O9P2) were obtained by slow evaporation method from a mixture of alcohol solution of MBI crystals and water solution of phosphorous or phosphoric acids. Crystal structures and chemical compositions were determined by single crystal X-ray diffraction (XRD) analysis and confirmed by XRD of powders and elemental analysis. Raman spectroscopy of new crystals evidences the presence in crystals of MBI-, H3PO3-, or H3PO4- and water molecules. Dielectric properties of crystals reveal strong increase and low frequency dispersion of dielectric constant and losses at heating, indicating the appearance of proton conductivity. At low temperatures in MBI-phosphate-2, an increase of dielectric constant analogous to quantum paraelectric state is observed. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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10 pages, 3581 KiB  
Article
Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt
by Hela Ferjani, Hammouda Chebbi, Abderrahmen Guesmi, Obaid S. AlRuqi and Sami A. Al-Hussain
Crystals 2019, 9(11), 571; https://doi.org/10.3390/cryst9110571 - 31 Oct 2019
Cited by 4 | Viewed by 3011
Abstract
A new polymorph of 1H-nicotineamidium chloride salt, (C6H7N2O)+·Cl−, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P21/m. The crystal structure study shows that [...] Read more.
A new polymorph of 1H-nicotineamidium chloride salt, (C6H7N2O)+·Cl−, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P21/m. The crystal structure study shows that the organic cations (C6H7N2O)+ and chloride anions are organized into 2D-layers packed along the b-axis. The structural components interact by N–H···O, N–H···Cl and C–H···Cl hydrogen bonds building up a two-dimensional network. The protonated organic cations and the chloride anions show a π–Cl− interaction enhancing stability to the crystal structure. A description of the hydrogen-bonding network and comparison with similar related compounds of nicotinamide and isonicotineamide are presented. The bulk morphology was also predicted and it was found that the simulated morphology predicted by Bravais–Friedel–Donnay–Harker (BFDH) model matches with the morphology of as grown single crystal. Moreover, to illustrate the intermolecular interactions in the new studied polymorph, we report also the analysis of the Hirshfeld surface and its fingerprint polts. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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15 pages, 4130 KiB  
Article
Cocrystals of 2-Aminopyrimidine with Boric Acid—Crystal Engineering of a Novel Nonlinear Optically (NLO) Active Crystal
by Matouš Kloda, Irena Matulková, Ivana Císařová, Petra Becker, Ladislav Bohatý, Petr Němec, Róbert Gyepes and Ivan Němec
Crystals 2019, 9(8), 403; https://doi.org/10.3390/cryst9080403 - 3 Aug 2019
Cited by 11 | Viewed by 4475
Abstract
Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid—trigonal (P3221 space group) 2-aminopyrimidine—boric acid (3/2) and monoclinic (C2/c space group) 2-aminopyrimidine—boric acid (1/2). In addition to [...] Read more.
Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid—trigonal (P3221 space group) 2-aminopyrimidine—boric acid (3/2) and monoclinic (C2/c space group) 2-aminopyrimidine—boric acid (1/2). In addition to crystal structure determination by single crystal X-ray diffraction, the cocrystals were characterized by powder X-ray diffraction and vibrational spectroscopy (FTIR and FT Raman). Large single crystals of the non-centrosymmetric cocrystal 2-aminopyrimidine—boric acid (3/2) were grown to study the optical properties and determine the second harmonic generation (SHG) efficiency (using 800 nm fundamental laser line) of powder samples. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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12 pages, 3912 KiB  
Article
Assembly of Imidazolyl-Substituted Nitronyl Nitroxides into Ferromagnetically Coupled Chains
by Vasily Romanov, Irina Bagryanskaya, Nina Gritsan, Dmitry Gorbunov, Yulia Vlasenko, Mehman Yusubov, Elena Zaytseva, Dominique Luneau and Evgeny Tretyakov
Crystals 2019, 9(4), 219; https://doi.org/10.3390/cryst9040219 - 23 Apr 2019
Cited by 8 | Viewed by 3879
Abstract
New nitronyl nitroxides, namely, 2-(4,5-dimethylimidazol-2-yl)- and 2-(4,5-dichloroimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl, were prepared in crystalline form. According to single-crystal X-ray data, intra- and intermolecular hydrogen bonds are formed between NH groups of the imidazole cycles and O atoms of the nitroxide moieties. The intermolecular H-bonds [...] Read more.
New nitronyl nitroxides, namely, 2-(4,5-dimethylimidazol-2-yl)- and 2-(4,5-dichloroimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl, were prepared in crystalline form. According to single-crystal X-ray data, intra- and intermolecular hydrogen bonds are formed between NH groups of the imidazole cycles and O atoms of the nitroxide moieties. The intermolecular H-bonds contribute to the alignment of molecules into chains along the a-axis; this alignment causes short intrachain contacts between O and C atoms carrying spin density of opposite signs. Such an arrangement of nitroxides induces ferromagnetic intrachain interactions (J ≈ 10 cm−1) between neighboring radicals. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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16 pages, 5440 KiB  
Article
Structure and Properties of 1,3-Phenylenediboronic Acid: Combined Experimental and Theoretical Investigations
by Agnieszka Adamczyk-Woźniak, Michał K. Cyrański, Krzysztof Durka, Jan T. Gozdalik, Paulina Klimentowska, Rafał Rusiecki, Andrzej Sporzyński and Dorota Zarzeczańska
Crystals 2019, 9(2), 109; https://doi.org/10.3390/cryst9020109 - 19 Feb 2019
Cited by 10 | Viewed by 4400
Abstract
The structure and properties of 1,3-phenylenediboronic acid are reported. Molecular and crystal structures were determined by single crystal as well as by powder X-ray diffraction methods. Acidity constant, thermal behavior, and NMR characterization of the title compound were also investigated. In addition to [...] Read more.
The structure and properties of 1,3-phenylenediboronic acid are reported. Molecular and crystal structures were determined by single crystal as well as by powder X-ray diffraction methods. Acidity constant, thermal behavior, and NMR characterization of the title compound were also investigated. In addition to the experimental data, calculations of rotational barrier and intermolecular interaction energies were performed. The compound reveals a two-step acid–base equilibrium with different pKa values. TGA and DSC measurements show a typical dehydration reaction with formation of boroxine. In crystals, hydrogen-bonded dimers with syn-anti conformation of hydroxyl groups form large numbers of ribbon motifs. The 2D potential energy surface scan of rotation of two boronic groups with respect to phenyl ring reveals that the rotation barrier is close to 37 kJ⋅mol−1, which is higher than the double value for the rotation of the boronic group in phenylboronic acid. This effect was ascribed to intermolecular interaction with C–H hydrogen atom located between boronic groups. Furthermore, the molecules in the crystal lattice adopt a less stable molecular conformation most likely resulting from intermolecular forces. These were further investigated by periodic DFT calculations supported by an estimation of dimer interaction energy, and also by topological analysis of electron density in the framework of AIM theory. Full article
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
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