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Inorganics
Special Issues
Studies on Metal-Ion Binding
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Studies on Metal-Ion Binding

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Coordination Chemistry".

Deadline for manuscript submissions: 31 October 2024 | Viewed by 1804

Special Issue Editor

Prof. Dr. Rubén D. Parra

E-Mail Website
Guest Editor
Department of Chemistry and Biochemistry, DePaul University, Chicago, IL 60614, USA
Interests: H bonds; halogen bonds; supramolecular chemistry; DFT; Ab Initio

Special Issue Information

Dear Colleagues,

The development of novel materials for the binding of metal ions remains a very active field of research. Traditionally, researchers have made use of a variety of strategies for designing materials that can recognize and bind certain metal ions over others. Common to all these strategies is the need to explicitly consider the interplay among various interactions that can lead to the desired sensitivity and selectivity of metal ions. Accordingly, several supramolecular hosts have been designed and developed in ways that consider the complementarity of the host with the size, hardness, and charge density of the intended guest. Among many others, crown ethers represent prime examples of a successful design of metal ion hosts.

To help promote and advance the design, development, and use of novel materials for binding metal ions, Inorganics is pleased to announce the launch of a new Special Issue, entitled "Studies on Metal-Ion Binding". This Special Issue will cover both experimental and theoretical studies addressing fundamental aspects or practical applications of novel materials as potential hosts for binding metal ions.

It is with great pleasure that we invite you to submit a manuscript to this Special Issue. Articles, communications, and reviews are all welcome.

Prof. Dr. Rubén D. Parra
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. Inorganics 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 2700 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

  • metal-ion binding
  • halogen bonding
  • supramolecular hosts
  • intermolecular interactions

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Published Papers (1 paper)

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Research

19 pages, 3073 KiB  
Article
Alkali Metal-Ion Binding by a Model Macrocycle Containing a C-I···N Halogen Bonded Network: A DFT Study of C-I···M+ and N···M+ Binding Interactions, M+ = Li+, Na+, K+, and Rb+
by Rubén D. Parra
Inorganics 2024, 12(6), 161; https://doi.org/10.3390/inorganics12060161 - 6 Jun 2024
Viewed by 1263
Abstract
The complexation of an alkali metal ion by a model macrocycle is examined using the M05-2X/DGDZVP DFT method. The macrocycle is built by connecting three cyclopenta[b]pyrrole motifs with alternating acetylene and ethylene linkages. Replacing one of the C-H bonds in each motif with [...] Read more.
The complexation of an alkali metal ion by a model macrocycle is examined using the M05-2X/DGDZVP DFT method. The macrocycle is built by connecting three cyclopenta[b]pyrrole motifs with alternating acetylene and ethylene linkages. Replacing one of the C-H bonds in each motif with a C-I bond allows for the formation of three intramolecular C-I···N halogen bonds. Two distinct binding modes were found for the complexation of each metal ion. In one mode, the binding of the ion occurs solely by the iodine atoms, via I···M+ interactions, while maintaining the integrity of the halogen bonds. The complexation energies are in the range −66 to −35 kcal/mol. In the other mode, the binding of the ion includes one nitrogen atom as well, with binding energies in the range of −71 to −38 kcal/mol. In this binding mode, the halogen bond network is weakened. The presence and strength of the interactions are further examined using AIM and NBO calculations. Lastly, the geometries for the transition state structures linking the less stable to the more stable metal ion complexes were obtained, and their calculated Gibbs free energy barriers were found in the range of 1.6 to 1.9 kcal/mol. Full article
(This article belongs to the Special Issue Studies on Metal-Ion Binding)
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