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Molecules
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Structural Changes in Supramolecular Complexes
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Structural Changes in Supramolecular Complexes

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

Deadline for manuscript submissions: closed (15 April 2021) | Viewed by 9759

Special Issue Editor

Prof. Dr. Borys Osmialowski

E-Mail Website
Guest Editor
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, 7 Gagarin Street, 87-100 Toruń, Poland
Interests: intermolecular interactions; tuning the properties of fluorophores; hydrogen bonding; proton transfer; substituent

Special Issue Information

Dear Colleagues,

The field of supramolecular chemistry has been gaining importance for several years. Designed supramolecular complexes are present in a number of materials as, for example, co-crystals or molecular probes. The rational design of interacting molecules may also be used in aggregation-induced emission materials, OLEDs, but also in catalysts deposited on surfaces. One of the main reasons intermolecular interactions are so important to all of us is their directionality. Hydrogen and halogen bonding are the most often met and used to control interactions between molecules. However, the directionality of intermolecular interactions may cause the adaptation of the molecular geometry in order to maximize the association. Thus, the conformational change, including breakage of the intramolecular hydrogen bond, is important to stability and response behavior of molecular probes. Further, knowledge about the conformational change driven by association may also be a tool to tune the catalytic behavior, photophysical response or the shape of large molecular systems. It is also worth stressing that knowledge about conformational preferences in solution has an impact on crystal engineering.

The aim of this Special Issue encompasses the broad field of change of geometry upon interaction of molecules, association-driven conformational change, but also the change of the tautomeric state including intra- and intermolecular proton transfer (co-crystals vs. salts in solid, for example). It is worth pointing out that submissions related to comparisons between solution and solid-state complexes are welcomed. The same applies to the influence of the properties of molecules on their geometry in solids of similar but somehow modified systems (for example, by introduction of the substituent or atom-by-atom replacement). While photoisomerization is the method to change the conformational state, this topic is very timely and welcomed only if it has an impact on intermolecular interactions. Both experimental and computation-based results will be considered with an emphasis on the explanation of experiments by theoretical methods.

Prof. Borys Osmialowski
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. Molecules is an international peer-reviewed open access semimonthly 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

  • Supramolecular chemistry
  • Intermolecular arrangement
  • Geometry change
  • Conformational equilibria
  • Substituent influence
  • Tautomerism in supramolecular complexes

Published Papers (3 papers)

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Research

13 pages, 3781 KiB  
Article
The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles
by Viraj De Silva, Boris B. Averkiev, Abhijeet S. Sinha and Christer B. Aakeröy
Molecules 2021, 26(14), 4125; https://doi.org/10.3390/molecules26144125 - 7 Jul 2021
Cited by 10 | Viewed by 3376
Abstract
In order to explore how specific atom-to-atom replacements change the electrostatic potentials on 1,3,4-chalcogenadiazole derivatives, and to deliberately alter the balance between intermolecular interactions, four target molecules were synthesized and characterized. DFT calculations indicated that the atom-to-atom substitution of Br with I, and [...] Read more.
In order to explore how specific atom-to-atom replacements change the electrostatic potentials on 1,3,4-chalcogenadiazole derivatives, and to deliberately alter the balance between intermolecular interactions, four target molecules were synthesized and characterized. DFT calculations indicated that the atom-to-atom substitution of Br with I, and S with Se enhanced the σ-hole potentials, thus increasing the structure directing ability of halogen bonds and chalcogen bonds as compared to intermolecular hydrogen bonding. The delicate balance between these intermolecular forces was further underlined by the formation of two polymorphs of 5-(4-iodophenyl)-1,3,4-thiadiazol-2-amine; Form I displayed all three interactions while Form II only showed hydrogen and chalcogen bonding. The results emphasize that the deliberate alterations of the electrostatic potential on polarizable atoms can cause specific and deliberate changes to the main synthons and subsequent assemblies in the structures of this family of compounds. Full article
(This article belongs to the Special Issue Structural Changes in Supramolecular Complexes)
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11 pages, 22767 KiB  
Article
Solution and Solid State Studies of Urea Derivatives of DITIPIRAM Acting as Powerful Anion Receptors
by Patryk Niedbała, Kajetan Dąbrowa, Agnieszka Cholewiak-Janusz and Janusz Jurczak
Molecules 2021, 26(6), 1788; https://doi.org/10.3390/molecules26061788 - 22 Mar 2021
Cited by 1 | Viewed by 1961
Abstract
Herein, we present the synthesis and anion binding studies of a family of homologous molecular receptors 4–7 based on a DITIPIRAM (8-propyldithieno-[3,2-b:2′,3′-e]-pyridine-3,5-di-amine) platform decorated with various urea para-phenyl substituents (NO2, F, CF3, and Me). Solution, X-ray, [...] Read more.
Herein, we present the synthesis and anion binding studies of a family of homologous molecular receptors 4–7 based on a DITIPIRAM (8-propyldithieno-[3,2-b:2′,3′-e]-pyridine-3,5-di-amine) platform decorated with various urea para-phenyl substituents (NO2, F, CF3, and Me). Solution, X-ray, and DFT studies reveal that the presented host–guest system offers a convergent array of four urea NH hydrogen bond donors to anions allowing the formation of remarkably stable complexes with carboxylates (acetate, benzoate) and chloride anions in solution, even in competitive solvent mixtures such as DMSO-d6/H2O 99.5/0.5 (v/v) and DMSO-d3/MeOH-d3 9:1 (v/v). The most effective derivatives among the series turned out to be receptors 5 and 6 containing electron-withdrawing F- and -CF3para-substituents, respectively. Full article
(This article belongs to the Special Issue Structural Changes in Supramolecular Complexes)
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15 pages, 1187 KiB  
Article
Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases
by Wiktor Zierkiewicz, Mariusz Michalczyk and Steve Scheiner
Molecules 2020, 25(3), 635; https://doi.org/10.3390/molecules25030635 - 1 Feb 2020
Cited by 20 | Viewed by 3049
Abstract
: A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is [...] Read more.
: A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations. As a competitor, an NH2 group is placed on the neighboring Cα, from which point it forms an intramolecular TrB with the TrF2 group. The latter internal TrB reduces the intensity of the π-hole on the Tr atom, decreasing its ability to engage in a second external TrB. The intermolecular TrB is weakened by a factor of about two for the smaller Tr atoms but is less severe for the larger Tl. The external TrB can be quite strong nonetheless; it varies from a minimum of 8 kcal/mol for the weak NCH base, up to as much as 70 kcal/mol for CN−. Likewise, the appearance of an external TrB to a strong base like CN− lessens the ability of the Tr to engage in an internal TrB, to the point where such an intramolecular TrB becomes questionable. Full article
(This article belongs to the Special Issue Structural Changes in Supramolecular Complexes)
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