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Chemical Bonding and Non-Covalent Interactions in Molecular Crystals

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (31 May 2022) | Viewed by 2523

Special Issue Editors


E-Mail Website
Guest Editor
South Ural State University, 454080 Chelyabinsk, Russia
Interests: theoretical chemistry; chemical bond; quantum crystallography; electron density

E-Mail Website
Guest Editor
Laboratory of the Multiscale Modeling of Multicomponent Materials, South Ural State University, 454080 Chelyabinsk, Russia
Interests: theoretical chemistry; spectroscopy; halogen bond; organic polyiodides; iodine-derived materials

Special Issue Information

Dear Colleagues,

The questions of chemical bonding in molecular crystals are the essence of material science and underlie modern works in the field of organic synthesis, catalysis, crystal engineering, and biological and industrial applications. Deep consideration of all types of chemical bonds and non-covalent interactions has already resulted in giant leaps in all directions of science and technology and will undoubtedly lead to further insights and open new horizons of hypothesis-driven synthesis and crystallization approaches.

Thus, we encourage researchers to submit papers belonging to fundamental studies or discussing application-driven cases devoted to the nature of chemical bonding. The manuscripts can be devoted but not limited to the following aspects:

  • Experimental, theoretical, or combined perspective views on chemical bonding in organic and organometallic crystals: from covalent and coordination bonds to all types of non-covalent bonds;
  • the exploitation of all kinds of experimental techniques (NMR, IR, Raman, UV-vis spectroscopy, etc.) for characterization of the energy and properties of a chemical bond;
  • Examples of joint consideration of experimental diffraction data and quantum-chemical calculations for ambient conditions and under pressure, for ground and excited states;
  • Studies dealing with experimentally observed and theoretically calculated electron density and quantitative descriptors based on it;
  • Insights and strategies into supramolecular organization in chemical, biological, and crystal engineering applications.

For this Special Issue, we invite scientists working in different experimental and theoretical fields to contribute their results in order to achieve a versatile view on the questions of chemical bonding in molecular crystals.

Prof. Dr. Ekaterina V. Bartashevich
Dr. Irina Yushina
Guest Editors

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Keywords

  • Covalent bond
  • Coordination bond
  • Non-covalent bond
  • Molecular crystals
  • Crystal engineering
  • Hydrogen bond
  • Halogen bond
  • Chalcogen bond
  • Halogen bond
  • Pnictogen bond
  • Tetrel bond
  • Supramolecular chemistry

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Published Papers (1 paper)

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Research

24 pages, 3568 KiB  
Article
Antimicrobial V-Shaped Copper(II) Pentaiodide: Insights to Bonding Pattern and Susceptibility
by Zehra Edis and Samir Haj Bloukh
Molecules 2022, 27(19), 6437; https://doi.org/10.3390/molecules27196437 - 29 Sep 2022
Cited by 3 | Viewed by 1908
Abstract
Antimicrobial resistance (AMR) is a major concern for the survival of mankind. COVID-19 accelerated another silent pandemic of AMR through the uncontrolled use of antibiotics and biocides. New generations of antimicrobial agents are needed to combat resistant pathogens. Crown ethers can be used [...] Read more.
Antimicrobial resistance (AMR) is a major concern for the survival of mankind. COVID-19 accelerated another silent pandemic of AMR through the uncontrolled use of antibiotics and biocides. New generations of antimicrobial agents are needed to combat resistant pathogens. Crown ethers can be used as models for drug action because they are similar to antibiotics. Iodine is a well-known microbicide but is characterized by instability and short-term effectivity. Iodine can be stabilized in the form of polyiodides that have a rich topology but are dependent on their immediate surroundings. In addition, copper has been successfully used since the beginning of history as a biocidal agent. We, therefore, combined iodine and copper with the highly selective crown ether 1,4,7,10-tetraoxacyclododecane (12-crown-4). The morphology and composition of the new pentaiodide [Cu(12-crown-4)2]I5 was investigated. Its antimicrobial activities against a selection of 10 pathogens were studied. It was found that C. albicans WDCM 00054 is highly susceptible to [Cu(12-crown-4)2]I5. Additionally, the compound has good to intermediate antimicrobial activity against Gram-positive and Gram-negative bacilli. The chain-like pentaiodide structure is V-shaped and consists of iodine molecules with very short covalent bonds connected to triiodides by halogen bonding. The single crystal structure is arranged across the lattice fringes in the form of ribbons or honeycombs. The susceptibility of microorganisms towards polyiodides depends on polyiodide bonding patterns with halogen-, covalent-, and non-covalent bonding. Full article
(This article belongs to the Special Issue Chemical Bonding and Non-Covalent Interactions in Molecular Crystals)
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