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Crystals
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Hydrogen Bonds in Crystals
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Hydrogen Bonds in Crystals

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

Deadline for manuscript submissions: closed (31 December 2020) | Viewed by 15725

Special Issue Editor

Prof. Dr. Magdalena Małecka

E-Mail Website
Guest Editor
Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236 Lodz, Poland
Interests: hydrogen bond; crystal structure; X-ray diffraction analysis; experimental charge density analysis; QTAIM analysis; structure vs. fluorescent properties
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue covers various topics connected with the studies of hydrogen bonds in crystals. The hydrogen bond is undoubtedly one of the most important interactions occurring in the crystal structures of small and macromolecules. Over 100 years ago, Moore and Winmill mentioned the hydrogen atom as a mediator between two atoms. The observations and descriptions about the hydrogen bond had evolved considerably to the point when the IUPAC definition was finally announced in 2011, which reads: “The hydrogen bond is an attractive interaction between a hydrogen atom from a molecule or a molecular fragment X–H in which X is more electronegative than H, and an atom or a group of atoms in the same or a different molecule, in which there is evidence of bond formation”.

Currently, hydrogen bonding is the most frequently observed interaction in the molecular crystals. However, lately, scientists’ attention has been focused on the classification and characterization of hydrogen bonding. Therefore, in spectroscopy, computational methods are also involved as well as experimental electron density and neutron diffraction studies. This broader approach has resulted in the development of a number of criteria, types of evidence, and typical characteristics for hydrogen bond.

This Special Issue titled “Hydrogen Bonds in Crystals” is intended to invite all contributions concerning the hydrogen bonds in the crystal structures, the nature of hydrogen bonds, and the architecture of hydrogen-bonded systems. We intend to provide the recent developments of hydrogen bonds obtained not only by experimental methods but also by theoretical considerations.

Prof. Dr. Magdalena Małecka
Guest Editor

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.

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Keywords

  • Hydrogen bond
  • Crystal structure
  • Intermolecular/intramolecular interaction
  • X-ray diffraction
  • Neutron diffraction
  • Quantum chemical calculations

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Published Papers (4 papers)

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Research

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14 pages, 3511 KiB  
Article
Weak Interactions in the Structures of Newly Synthesized (–)-Cytisine Amino Acid Derivatives
by Anna K. Przybył, Anita M. Grzeskiewicz and Maciej Kubicki
Crystals 2021, 11(2), 146; https://doi.org/10.3390/cryst11020146 - 30 Jan 2021
Cited by 2 | Viewed by 2222
Abstract
Eight new (–)-(N-[(AA)-(N-phtaloyl)]cytisines (where AA is amino acid: glycine, β-alanine, D,L-valine, L-valine, L-isoleucine, L-leucine, D-leucine and D,L-phenyloalanine), were synthesized and fully spectroscopically characterized (NMR, FTIR and MS). For two [...] Read more.
Eight new (–)-(N-[(AA)-(N-phtaloyl)]cytisines (where AA is amino acid: glycine, β-alanine, D,L-valine, L-valine, L-isoleucine, L-leucine, D-leucine and D,L-phenyloalanine), were synthesized and fully spectroscopically characterized (NMR, FTIR and MS). For two of these compounds, N-[glycine-(N-phtaloyl)]cytisine and N-[L-isoleucine-(N-phtaloyl)]cytisine, X-ray crystal structures were obtained and used as the basis for an in-depth analysis of intermolecular interactions and packing energies. The structural geometrical data (weak hydrogen bonds, π···π interactions, etc.) were compared with the energies of interactions and the topological characteristics (electron density, Laplacian at the appropriate critical point) based on the atoms-in-molecules theory. The results suggest that there is no straightforward connection between the geometry of point-to-point interactions and the molecule-to-molecule energies. Additionally, the usefulness of the transfer of multipolar parameters in estimating of critical points’ characteristics have been confirmed. Full article
(This article belongs to the Special Issue Hydrogen Bonds in Crystals)
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21 pages, 2457 KiB  
Article
Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
by Sławomir J. Grabowski
Crystals 2021, 11(1), 5; https://doi.org/10.3390/cryst11010005 - 23 Dec 2020
Cited by 36 | Viewed by 6569
Abstract
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level. This method based on relationships found for related intermolecular hydrogen bonds [...] Read more.
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level. This method based on relationships found for related intermolecular hydrogen bonds is compared with other approaches which may be applied to estimate the intramolecular hydrogen bond energy. Particularly, methods based on the comparison of the system that contains the intramolecular hydrogen bond compared with corresponding conformations where such interaction does not occur are discussed. The function-based energy decomposition analysis, FB-EDA, of the intramolecular hydrogen bonds is also proposed here. Full article
(This article belongs to the Special Issue Hydrogen Bonds in Crystals)
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13 pages, 4508 KiB  
Article
Crystal Structure and Supramolecular Architecture of Antiallergic Diphenylene Diethyl Dioxalamates
by Juan Saulo González-González, Nancy Evelyn Magaña-Vergara, Efrén Venancio García-Báez, Itzia Irene Padilla-Martínez, Juan Pablo Mojica-Sánchez and Francisco Javier Martínez-Martínez
Crystals 2020, 10(11), 1048; https://doi.org/10.3390/cryst10111048 - 18 Nov 2020
Cited by 1 | Viewed by 2127
Abstract
The crystal structure and the supramolecular architectures of the antiallergic compounds N,N′-(4,4′-methanediyl-di-phenyl)-bis-diethyl dioxalamate (1); N′,N′-(4,4′-oxydi-p-phenylene)-bis-diethyl dioxalamate (2); N,N′-(4,4′-biphenylene)-bis- diethyl dioxalamate (3) are reported. The supramolecular self-assembly in 1-3 is driven [...] Read more.
The crystal structure and the supramolecular architectures of the antiallergic compounds N,N′-(4,4′-methanediyl-di-phenyl)-bis-diethyl dioxalamate (1); N′,N′-(4,4′-oxydi-p-phenylene)-bis-diethyl dioxalamate (2); N,N′-(4,4′-biphenylene)-bis- diethyl dioxalamate (3) are reported. The supramolecular self-assembly in 1-3 is driven by N-H···O=C hydrogen bonds and reinforced by C-H···O=C, C-H···π and C=O···C=O interactions. The three compounds preferred to form cross-linked supramolecular architectures. Intermolecular interactions also were studied by the Hirshfeld surface analysis, revealing that the H···H, O···H, and C···H are the more dominant contacts in the three compounds. The knowledge of crystal structure will allow us to perform theoretical studies to evaluate the antiallergic activity of compounds 1-3. Full article
(This article belongs to the Special Issue Hydrogen Bonds in Crystals)
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Review

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51 pages, 16973 KiB  
Review
The Solid-State Structures of Cyclic NH Carboximides
by R. Alan Aitken and Dheirya K. Sonecha
Crystals 2020, 10(7), 606; https://doi.org/10.3390/cryst10070606 - 12 Jul 2020
Cited by 2 | Viewed by 4071
Abstract
The patterns adopted in the solid state structures of over 300 cyclic NH carboximides as determined by X-ray diffraction are reviewed. While the analysis shows that the majority of these fit into just a few common patterns, a significant number exhibit more complex [...] Read more.
The patterns adopted in the solid state structures of over 300 cyclic NH carboximides as determined by X-ray diffraction are reviewed. While the analysis shows that the majority of these fit into just a few common patterns, a significant number exhibit more complex and interesting patterns involving the other functional groups present in addition to the cyclic imide. Full article
(This article belongs to the Special Issue Hydrogen Bonds in Crystals)
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