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Synthesis or Assembly in Supramolecules
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Synthesis or Assembly in Supramolecules

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 5265

Special Issue Editors

Prof. Dr. Antonio Frontera

E-Mail Website
Guest Editor
Department de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122 Baleares, Spain
Interests: noncovalent interactions; theoretical chemistry; DFT calculations; σ- and π-hole interactions; crystallography
Special Issues, Collections and Topics in MDPI journals
Dr. Antonio Bauzá

E-Mail Website
Guest Editor
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122 Baleares, Spain
Interests: noncovalent interactions; theoretical chemistry; ab initio calculations; molecular dynamics simulations; biological systems
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Noncovalent interactions (NCIs) are crucial contributors in different fields of modern chemistry (e.g. supramolecular chemistry, crystal engineering or molecular sensing). Apart from classical and well-known noncovalent forces (hydrogen bond, π-π stacking and cation/anion-π interactions) a novel class of noncovalent bonds has been described and characterized (mostly from theoreticians) during the past decade. It refers to the formation of σ- or π-holes in atoms belonging to the p-block of elements, which can undergo attractive interactions with any electron-rich site. These novel interactions have been demonstrated to be crucial in fields such as medicinal chemistry, molecular recognition and catalysis.

This Special Issue is intended to serve as a unique multidisciplinary forum covering all the possible aspects of σ- or π-hole interactions in supramolecular chemistry, both from a fundamental and/or applied perspective. Moreover, the study of interactions within catalysts, biomacromolecules (proteins/protein-DNA assemblies and biopolymers) and/or other material will be of interest.

The potential topics include, but are not limited to, the following:

Description, analysis, and theoretical studies of both organic/inorganic assemblies

Synthesis and structural characterization of new complexes where noncovalent interactions play a key role

Prof. Dr. Antonio Frontera
Dr. Antonio Bauzá
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • Noncovalent interactions
  • Supramolecular assemblies
  • σ- and π-hole bonding
  • Enzyme chemistry
  • Crystal engineering

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Published Papers (2 papers)

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Research

19 pages, 6710 KiB  
Article
Enhancing Effects of the Cyano Group on the C-X∙∙∙N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH3−n(CN)nX∙∙∙NMe3, (n = 0–3; X = H, Cl, Br, I)
by Rubén D. Parra and Sławomir J. Grabowski
Int. J. Mol. Sci. 2022, 23(19), 11289; https://doi.org/10.3390/ijms231911289 - 25 Sep 2022
Cited by 9 | Viewed by 2066
Abstract
In this paper, density functional theory and wave function theory calculations are carried out to investigate the strength and nature of the intermolecular C-X∙∙∙N bond interaction as a function of the number of cyano groups, CN, in the X-bond donor while maintaining the [...] Read more.
In this paper, density functional theory and wave function theory calculations are carried out to investigate the strength and nature of the intermolecular C-X∙∙∙N bond interaction as a function of the number of cyano groups, CN, in the X-bond donor while maintaining the X-bond acceptor as fixed. Specifically, complexes of X-cyanomethanes with trimethyl amine CH3−n(CN)nX∙∙∙NMe3 (n = 0–3; X = H, Cl, Br, I) are used as model systems. Geometrical parameters and vibrational C-X-stretching frequencies as well as interaction energies are used as relevant indicators to gauge hydrogen or halogen bond strength in the complexes. Additional characteristics of interactions that link these complexes, i.e., hydrogen or halogen bonds, are calculated with the use of the following theoretical tools: the atoms in molecules (AIM) approach, the natural bond orbital (NBO) method, and energy decomposition analysis (EDA). The results show that, for the specified X-center, the strength of C-X∙∙∙N interaction increases significantly and in a non-additive fashion with the number of CN groups. Moreover, the nature (noncovalent or partly covalent) of the interactions is revealed via the AIM approach. Full article
(This article belongs to the Special Issue Synthesis or Assembly in Supramolecules)
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15 pages, 3456 KiB  
Article
Uracil Derivatives for Halogen-Bonded Cocrystals
by Mónica Benito, Yannick Roselló, Miquel Barceló-Oliver, Antonio Frontera and Elies Molins
Int. J. Mol. Sci. 2021, 22(19), 10663; https://doi.org/10.3390/ijms221910663 - 1 Oct 2021
Cited by 8 | Viewed by 2366
Abstract
Among non-covalent interactions, halogen bonding is emerging as a new powerful tool for supramolecular self-assembly. Here, along with a green and effective method, we report three new halogen-bonded cocrystals containing uracil derivatives and 1,2,4,5-tetrafluoro-3,6-diiodobenzene as X-bond donor coformer. These multicomponent solids were prepared [...] Read more.
Among non-covalent interactions, halogen bonding is emerging as a new powerful tool for supramolecular self-assembly. Here, along with a green and effective method, we report three new halogen-bonded cocrystals containing uracil derivatives and 1,2,4,5-tetrafluoro-3,6-diiodobenzene as X-bond donor coformer. These multicomponent solids were prepared both by solvent-drop grinding and solution methods and further characterized by powder and single-crystal X-ray diffraction, Fourier-transformed infrared spectroscopy, and thermal methods (TGA-DSC). In order to study the relative importance of hydrogen versus halogen bonds in the crystal packing, computational methods were applied. Full article
(This article belongs to the Special Issue Synthesis or Assembly in Supramolecules)
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