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Inorganics
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Non-covalent Interactions in Coordination Chemistry
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Non-covalent Interactions in Coordination Chemistry

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

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 8463

Special Issue Editors

Dr. Alexey S. Kubasov

E-Mail Website
Guest Editor
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Science, Moscow, Russia
Interests: boron chemistry; substitution reactions; X-ray diffraction; Hirschfield surface analysis; DFT calculations
Dr. Varvara V. Avdeeva

E-Mail Website
Guest Editor
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
Interests: boron clusters; NMR; crystal structure; synthetic chemistry; coordination chemistry; inorganic synthesis; copper; bioinorganic chemistry; EPR; transition metal; redox chemistry; coordination compounds; silver; gold

Special Issue Information

Dear Colleagues,

Despite the fact that the importance of non-covalent interactions has long been recognized and there are a number of mature theoretical models describing them, they continue to attract the attention of researchers working in various fields of chemistry and technology. Usually, non-covalent interactions mean atomic or molecular contacts, in which there is no formation of common electron pairs or loss of electrons. Non-covalent bonds include, in particular, hydrogen, dihydrogen bonds, halogen, chalcogen and pnictogenic bonds, van der Waals interactions, π–π interactions, etc.

The diverse nature of non-covalent interactions makes them important in various application fields, for example, in the synthesis of organic, inorganic, coordination and organometallic compounds, as well as supramolecular ensembles. Thus, due to non-covalent interactions, the reagents can be organized in space as necessary, providing a suitable geometric environment for the reacting fragments; they can change the energy profile of the process and facilitate its flow.

The purpose of this Special Issue is to collect data on the role of non-covalent interactions in modern coordination chemistry. Both original research papers and reviews in the fields of molecular self-assembly, crystal design, adsorption of ensemble molecules on a surface or interface and the theory of intermolecular interaction are welcome.

Dr. Alexey S. Kubasov
Dr. Varvara V. Avdeeva
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. 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

  • coordination chemistry
  • NQR spectroscopy
  • non-covalent bonds
  • intermolecular interaction
  • DFT calculations
  • Hirschfield surface analysis

Published Papers (6 papers)

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Editorial

Jump to: Research

3 pages, 185 KiB  
Editorial
Non-Covalent Interactions in Coordination Chemistry
by Alexey S. Kubasov and Varvara V. Avdeeva
Inorganics 2024, 12(3), 79; https://doi.org/10.3390/inorganics12030079 - 04 Mar 2024
Viewed by 871
Abstract
Non-covalent interactions [...] Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)

Research

Jump to: Editorial

20 pages, 9833 KiB  
Article
A Computational Chemistry Investigation of the Influence of Steric Bulk of Dithiocarbamato-Bound Organic Substituents upon Spodium Bonding in Three Homoleptic Mercury(II) Bis(N,N-dialkyldithiocarbamato) Compounds for Alkyl = Ethyl, Isobutyl, and Cyclohexyl
by Rosa M. Gomila, Edward R. T. Tiekink and Antonio Frontera
Inorganics 2023, 11(12), 468; https://doi.org/10.3390/inorganics11120468 - 01 Dec 2023
Cited by 2 | Viewed by 1143
Abstract
Three homoleptic Hg(S2CNR2)2, for R = ethyl (1), isobutyl (2), and cyclohexyl (3), compounds apparently exhibit a steric-dependent supramolecular association in their crystals. The small group in 1 allows for dimer [...] Read more.
Three homoleptic Hg(S2CNR2)2, for R = ethyl (1), isobutyl (2), and cyclohexyl (3), compounds apparently exhibit a steric-dependent supramolecular association in their crystals. The small group in 1 allows for dimer formation via covalent Hg–S interactions through an eight-membered {–HgSCS}2 ring as the dithiocarbamato ligands bridge centrosymmetrically related Hg atoms; intradimer Hg···S interactions are noted. By contrast, centrosymmetrically related molecules in 2 are aligned to enable intermolecular Hg···S interactions, but the separations greatly exceed the van der Waals radii. The large group in 3 precludes both dimerization and intermolecular Hg···S interactions. Computational chemistry indicates that the potential region at the Hg atom is highly dependent on the coordination geometry about the Hg atom. Intramolecular (1) and intermolecular (2) spodium bonding (SpB) is demonstrated. Even at separations approaching 0.4 Å beyond the sum of the assumed van der Waals radii, the energy of the stabilization afforded by the structure directs SpB in 2 amounts to approximately 2.5 kcal/mol. A natural bond orbital (NBO) analysis points to the importance of the LP(S) → σ*(Hg–S) charge transfer and to the dominance of the dispersion forces and electron correlation to the SpB in 2. Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
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16 pages, 4906 KiB  
Article
Molecular Switching through Chalcogen-Bond-Induced Isomerization of Binuclear (Diaminocarbene)PdII Complexes
by Roman A. Popov, Alexander S. Novikov, Vitalii V. Suslonov and Vadim P. Boyarskiy
Inorganics 2023, 11(6), 255; https://doi.org/10.3390/inorganics11060255 - 09 Jun 2023
Cited by 1 | Viewed by 874
Abstract
Binuclear diaminocarbene complexes, which form as a regioisomer mixture in the reaction between isocyanide–palladium(II) complex cis-[PdCl2(CNXyl)2] and 1,3-thiazol-2-amine, are able to exchange an anionic chloride ligand with other halides, such as Br or I. This process also affords [...] Read more.
Binuclear diaminocarbene complexes, which form as a regioisomer mixture in the reaction between isocyanide–palladium(II) complex cis-[PdCl2(CNXyl)2] and 1,3-thiazol-2-amine, are able to exchange an anionic chloride ligand with other halides, such as Br or I. This process also affords binuclear complexes as mixtures of kinetically and thermodynamically controlled regioisomers. In CDCl3 solutions, we observed interconversion of kinetically and thermodynamically controlled regioisomers. The results of the DFT calculations revealed that in CHCl3 solution, each pair of the isomers exhibited two different types of chalcogen bonding such as S···X or S···N; the presence of CBs for two complexes in the solid state was also proven through X-ray crystallographic study. Based on the combined experimental and theoretical data, it could be concluded that thermodynamic favorability for the formation of thermodynamically controlled regioisomers increases in the Cl < Br ≈ I row and correlate well with the energy difference between S···N and S···X (X = Cl, Br, I) chalcogen bonds in kinetically and thermodynamically controlled products. This means that it is possible to change the structure of metallocycles in binuclear diaminocarbene complexes by simply replacing one halide ligand with another. Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
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13 pages, 3306 KiB  
Article
Exploring the Interaction of Pyridine-Based Chalcones with Trinuclear Silver(I) Pyrazolate Complex
by Arina Olbrykh, Aleksei Titov, Alexander Smol’yakov, Oleg Filippov and Elena S. Shubina
Inorganics 2023, 11(4), 175; https://doi.org/10.3390/inorganics11040175 - 21 Apr 2023
Cited by 2 | Viewed by 1968
Abstract
The investigation of the interaction of cyclic trinuclear silver(I) pyrazolate [AgPz]3 (Pz = 3,5-bis(trifluoromethyl)pyrazolate) with pyridine-based chalcones (anthracen-9-yl and phenyl-substituted ones) has been performed by IR-, UV-vis, and NMR spectroscopies in the solution. The carbonyl group participates in coordination with metal ions [...] Read more.
The investigation of the interaction of cyclic trinuclear silver(I) pyrazolate [AgPz]3 (Pz = 3,5-bis(trifluoromethyl)pyrazolate) with pyridine-based chalcones (anthracen-9-yl and phenyl-substituted ones) has been performed by IR-, UV-vis, and NMR spectroscopies in the solution. The carbonyl group participates in coordination with metal ions in all complexes. However, the network of π-π/M-π non-covalent intermolecular interactions mainly influences complex formation. The spectral data suggest retaining the structures for all studied complexes in the solution and solid state. E-Z isomerization in the case of anthracene-containing compounds significantly influences the complexation. E-isomer of chalcones seeks the planar structure in the complexes with [AgPz]3. In contrast, the Z-isomer of chalcone demonstrates the chelating coordination of O- and N atoms to silver ions. The complexation of anthracene-containing chalcones allows the switching of the emission nature from charge transfer to ligand-centered at 77 K. In contrast, phenyl-substituted chalcone in complex with macrocycle demonstrates that the emission significantly shifted (Δ = ca. 155 nm) to the low-energy region compared to the free base. Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
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15 pages, 4135 KiB  
Article
Synthesis and Structures of Lead(II) Complexes with Hydroxy-Substituted Closo-Decaborate Anions
by Evgenii Yu. Matveev, Varvara V. Avdeeva, Alexey S. Kubasov, Konstantin Yu. Zhizhin, Elena A. Malinina and Nikolay T. Kuznetsov
Inorganics 2023, 11(4), 144; https://doi.org/10.3390/inorganics11040144 - 28 Mar 2023
Cited by 3 | Viewed by 1069
Abstract
Mixed-ligand lead(II) complexes with 2,2′-bipyridyl and [B10H9OH]2− or monosubstituted hydroxy-substituted closo-decaborate anions with a pendant hydroxy group, separated from the boron cage by an alkoxylic spacer of different lengths [B10H9O(CH2)x [...] Read more.
Mixed-ligand lead(II) complexes with 2,2′-bipyridyl and [B10H9OH]2− or monosubstituted hydroxy-substituted closo-decaborate anions with a pendant hydroxy group, separated from the boron cage by an alkoxylic spacer of different lengths [B10H9O(CH2)xO(CH2)2OH]]2− (x = 2 or 5) have been synthesized. Compounds have been characterized by IR and multinuclear NMR spectroscopies. The structures of binuclear complex [Pb(bipy)2[B10H9OH]]2·CH3CN (1·CH3CN), mononuclear complex [Pb(bipy)2[B10H9O(CH2)2O(CH2)2OH]]·0.5bipy·CH3CN (2·0.5bipy·CH3CN), and polymeric complex [Pb(bipy)[B10H9O(CH2)5O(CH2)2OH]]n (3) have been determined by single-crystal X-ray diffraction. In all three compounds, the co-ordination polyhedra of lead(II) are formed by N atoms from two bipy molecules, O atoms of the substituent attached to the boron cage, and BH groups of the boron cage. Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
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8 pages, 1885 KiB  
Communication
Trimethylammonium Sn(IV) and Pb(IV) Chlorometalate Complexes with Incorporated Dichlorine
by Nikita A. Korobeynikov, Andrey N. Usoltsev, Pavel A. Abramov, Vladislav Yu. Komarov, Maxim N. Sokolov and Sergey A. Adonin
Inorganics 2023, 11(1), 25; https://doi.org/10.3390/inorganics11010025 - 03 Jan 2023
Cited by 2 | Viewed by 1519
Abstract
Supramolecular dichloro-chlorostannate(IV) and -plumbate(IV) complexes (Me3NH)2{[MCl6]Cl2} (M = Sn (1), Pb (2)) feature dichlorine units incorporated into a halometalate framework. Both compounds were characterized by X-ray diffractometry and Raman spectroscopy. Full article
(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
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