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Crystals
Special Issues
Halogen Bonding in Ionic Crystals
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Halogen Bonding in Ionic Crystals

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

Deadline for manuscript submissions: closed (10 October 2022) | Viewed by 5410

Special Issue Editors

Prof. Dr. Vladimir Stilinović

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Guest Editor
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Interests: supramolecular chemistry; crystal engineering, noncovalent interactions; halogen bond
Dr. Luka Fotovic

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Interests: noncovalent interactions; halogen bonding; supramolecular chemistry; crystal engineering; crystallography
Dr. Nikola Bedekovic

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Interests: supramolecular chemistry; noncovalent interactions; halogen bonding; DFT calculations

Special Issue Information

Dear Colleagues,

Halogen bonds—attractive interactions between a polarizable and partially positively charged halogen atom and a nucleophilic functionality—are highly investigated and well-established interactions which have been successfully integrated as a “younger relative” of the hydrogen bond into fundamental and applied research in solid state chemistry and crystal engineering. Halogen-bonded structures can be formed by connecting organic or metal–organic units into motifs of different dimensionalities (0D-3D) and can show various tuneable mechanical, optical or luminescent properties. While the halogen bonding between neutral organic or metal–organic molecules has been investigated in detail since the very beginnings of research into halogen bonds, systems including ions as potential donors or acceptors are significantly less studied to date.

The aim of this forthcoming Special Issue, entitled ‘’Halogen Bonding in Ionic Crystals’’ is to expand our knowledge about the role of ions as halogen bond donors or acceptors in organic and metal-organic systems, by experimental or theoretical approach.

Prof. Dr. Vladimir Stilinović
Dr. Luka Fotovic
Dr. Nikola Bedekovic
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 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

  • halogen bonding
  • ionic compounds
  • cocrystals
  • polymorphism
  • halogen-bonded materials

Published Papers (2 papers)

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Research

11 pages, 4252 KiB  
Article
DFT–Assisted Structure Determination from Powder X-ray Diffraction Data of a New Zonisamide/ϵ-Caprolactam Cocrystal
by Rafael Barbas, Anna Portell, Rafel Prohens and Antonio Frontera
Crystals 2022, 12(8), 1020; https://doi.org/10.3390/cryst12081020 - 22 Jul 2022
Cited by 2 | Viewed by 3647
Abstract
The crystal structure of a new zonisamide cocrystal, an anticonvulsant drug used to treat the symptoms of epilepsy and Parkinson’s disease, with ϵ-caprolactam is reported herein. The structure has been solved by direct space methodologies from powder X-ray diffraction data. The refinement of [...] Read more.
The crystal structure of a new zonisamide cocrystal, an anticonvulsant drug used to treat the symptoms of epilepsy and Parkinson’s disease, with ϵ-caprolactam is reported herein. The structure has been solved by direct space methodologies from powder X-ray diffraction data. The refinement of the structure was conducted by the Rietveld method assisted by the dispersion-corrected density-functional theory (D-DFT) calculations and periodic boundary conditions. Further analysis of the structure reveals several H-bonded synthons and self–assembled dimers that have been further analyzed by DFT calculations and other computational tools such as molecular electrostatic potential (MEP) surfaces and the quantum theory of “atom-in-molecules” (QTAIM). Full article
(This article belongs to the Special Issue Halogen Bonding in Ionic Crystals)
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8 pages, 2177 KiB  
Article
Revision of the Crystal Structure of the Orthorhombic Polymorph of Oxyma: On the Importance of π–Hole Interactions and Their Interplay with H–Bonds
by Rafael Barbas, Dafne de Sande, Mercè Font-Bardia, Rafel Prohens and Antonio Frontera
Crystals 2022, 12(6), 823; https://doi.org/10.3390/cryst12060823 - 10 Jun 2022
Cited by 1 | Viewed by 1253
Abstract
In this work the crystal structure of the previously described orthorhombic polymorph of the coupling reagent Oxyma has been revised, corrected now as centrosymmetric and analyzed by means of DFT calculations. In the solid state the structure forms a network of H-bonds and [...] Read more.
In this work the crystal structure of the previously described orthorhombic polymorph of the coupling reagent Oxyma has been revised, corrected now as centrosymmetric and analyzed by means of DFT calculations. In the solid state the structure forms a network of H-bonds and self–assembled dimers that are held together by the formation of N···C π–hole interactions involving the C-atom of the imino group. The H-bonding and π–hole interactions observed in the solid state were rationalized using molecular electrostatic potential (MEP) surfaces, focusing on the H-bond donor-acceptor groups and the π-hole observed above and below the molecular plane. The interactions and their interplay have been characterized by using two methodologies based on the topology of the electron density, which are the quantum theory of “atom-in-molecules” (QTAIM) and the noncovalent interaction plot (NCIplot). Full article
(This article belongs to the Special Issue Halogen Bonding in Ionic Crystals)
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