Special Issue "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: 30 November 2019.

Special Issue Editor

Guest Editor
Prof. Dr. Ivan Němec Website E-Mail
Charles University, Faculty of Science, Department of Inorganic Chemistry, 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 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

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

Published Papers (3 papers)

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Research

Open AccessArticle
Cocrystals of 2-Aminopyrimidine with Boric Acid—Crystal Engineering of a Novel Nonlinear Optically (NLO) Active Crystal
Crystals 2019, 9(8), 403; https://doi.org/10.3390/cryst9080403 - 03 Aug 2019
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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Open AccessArticle
Assembly of Imidazolyl-Substituted Nitronyl Nitroxides into Ferromagnetically Coupled Chains
Crystals 2019, 9(4), 219; https://doi.org/10.3390/cryst9040219 - 23 Apr 2019
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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Open AccessArticle
Structure and Properties of 1,3-Phenylenediboronic Acid: Combined Experimental and Theoretical Investigations
Crystals 2019, 9(2), 109; https://doi.org/10.3390/cryst9020109 - 19 Feb 2019
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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