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Noncovalent Interactions and Applications in Materials and Catalysis
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Noncovalent Interactions and Applications in Materials and Catalysis

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: 20 September 2025 | Viewed by 4418

Special Issue Editor

Prof. Dr. Snežana D. Zarić

E-Mail Website
Guest Editor
Faculty of Chemistry, University of Belgrade, 11000 Belgrade, Serbia
Interests: noncovalent interactions; metal complexes; catalysis; cheminformatics; quantum chemistry; DFT calculations; hydrogen bonds; stacking interactions; proteins

Special Issue Information

Dear Colleagues,

Noncovalent interactions exist in all molecular systems from the environment to living organisms; they exist in supramolecular structures, in crystals, and in liquid phase and play an important role in materials and in catalysis. The role of hydrogen bonds and aromatic interactions in living organisms was recognized a long time ago. Many properties of molecular systems are affected by noncovalent interactions. Noncovalent interactions are often observed and studied in crystal structures or using spectroscopic methods, and also using computational methods such as quantum chemistry and force field calculations.

This Special Issue aims to address the latest research on noncovalent interactions and applications in materials and in catalysis. Noncovalent interactions determine the properties of the materials, while in catalysis noncovalent interactions play an important role in influencing the activation barrier and selectivity of a catalyst. The studies in which noncovalent interactions are observed and characterized as well as studies demonstrating the role of noncovalent interactions in materials and catalysis are welcome.

Prof. Dr. Snežana D. Zarić
Guest Editor

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Keywords

  • noncovalent interactions
  • materials
  • catalysis
  • crystal structures
  • quantum chemistry calculations
  • hydrogen bonds
  • stacking interactions
  • spectroscopy

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Published Papers (4 papers)

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Research

12 pages, 3517 KiB  
Communication
AuIII Acyclic (Amino)(N-Pyridinium)carbenoids: Synthesis via Addition of 2-PySeCl to AuI-Bound Isonitriles, Structures, and Cytotoxicity
by Olga V. Repina, Alexey S. Kubasov, Anna V. Vologzhanina, Alexander V. Borisov, Ilya S. Kritchenkov, Ksenia M. Voroshilkina, Alexey A. Nazarov, Dmitriy M. Shchevnikov, Mariya V. Grudova, Rosa M. Gomila, Antonio Frontera, Valentine G. Nenajdenko, Andreii S. Kritchenkov and Alexander G. Tskhovrebov
Int. J. Mol. Sci. 2025, 26(2), 483; https://doi.org/10.3390/ijms26020483 - 8 Jan 2025
Viewed by 626
Abstract
In this study, we report the first example of acyclic (amino)(N-pyridinium)carbenoid gold(III) complexes synthesized via a coupling reaction between 2-pyridylselenyl chloride and Au(I)-bound isonitriles. The reaction involves an initial oxidative addition of the Se–Cl moiety to Au(I), followed by the nucleophilic addition of [...] Read more.
In this study, we report the first example of acyclic (amino)(N-pyridinium)carbenoid gold(III) complexes synthesized via a coupling reaction between 2-pyridylselenyl chloride and Au(I)-bound isonitriles. The reaction involves an initial oxidative addition of the Se–Cl moiety to Au(I), followed by the nucleophilic addition of the pyridine fragment to the isonitrile’s C≡N bond, furnishing a metallacycle. Importantly, this is the first example of the pyridine acting as a nucleophile towards metal-bound isonitriles. Arguably, such an addition is due to the chelate effect. The structures of the gold(III) carbenoid complexes were unambiguously established using X-ray diffraction and NMR spectroscopy. Theoretical calculations, including DFT, Natural Resonance Theory (NRT), and Meyer bond order (MBO) analyses, were used to analyze the different resonance forms. The reaction mechanism was further elucidated using DFT calculations, which identified the oxidative addition as the rate-determining step with a barrier of 29.7 kcal/mol. The nucleophilic addition proceeds with a minimal barrier, making the reaction highly favorable. The antiproliferative activity of new compounds 2a–2e was tested against two human cancer cell lines: A2780 ovarian adenocarcinoma and the A278Cis cisplatin-resistant variant. Full article
(This article belongs to the Special Issue Noncovalent Interactions and Applications in Materials and Catalysis)
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17 pages, 7579 KiB  
Article
Diverse Cyclization Pathways Between Nitriles with Active α-Methylene Group and Ambiphilic 2-Pyridylselenyl Reagents Enabled by Reversible Covalent Bonding
by Alexey A. Artemjev, Alexander A. Sapronov, Alexey S. Kubasov, Alexander S. Peregudov, Alexander S. Novikov, Anton R. Egorov, Victor N. Khrustalev, Alexander V. Borisov, Zhanna V. Matsulevich, Namiq G. Shikhaliyev, Valentine G. Nenajdenko, Rosa M. Gomila, Antonio Frontera, Andreii S. Kritchenkov and Alexander G. Tskhovrebov
Int. J. Mol. Sci. 2024, 25(23), 12798; https://doi.org/10.3390/ijms252312798 - 28 Nov 2024
Viewed by 850
Abstract
Herein, we describe a novel coupling between ambiphilic 2-pyridylselenyl reagents and nitriles featuring an active α-methylene group. Depending on the solvent employed, this reaction can yield two distinct types of cationic pyridinium-fused selenium-containing heterocycles, 1,3-selenazolium or 1,2,4-selenadiazolium salts, in high yields. This is [...] Read more.
Herein, we describe a novel coupling between ambiphilic 2-pyridylselenyl reagents and nitriles featuring an active α-methylene group. Depending on the solvent employed, this reaction can yield two distinct types of cationic pyridinium-fused selenium-containing heterocycles, 1,3-selenazolium or 1,2,4-selenadiazolium salts, in high yields. This is in contrast to what we observed before for other nitriles. Notably, the formation of selenadiazolium is reversible, gradually converting into the more thermodynamically stable selenazolium product in solution. Our findings reveal, for the first time, the reversible nature of 1,3-dipolar cyclization between the CN triple bond and 2-pyridylselenyl reagents. Nitrile substitution experiments in the adducts confirmed the dynamic nature of this cyclization, indicating potential applications in dynamic covalent chemistry. DFT calculations revealed the mechanistic pathways for new cyclizations, suggesting a concerted [3 + 2] cycloaddition for the formation of selenadiazolium rings and a stepwise mechanism involving a ketenimine intermediate for the formation of selenazolium rings. Natural bond orbital analysis confirmed the involvement of σ-hole interactions and lone pair to σ* electron donation in these processes. Additionally, theoretical investigations of σ-hole interactions were performed, focusing on the selenium-centered contacts within the new compounds. Full article
(This article belongs to the Special Issue Noncovalent Interactions and Applications in Materials and Catalysis)
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23 pages, 6068 KiB  
Article
Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains
by Emna Rahali, Zahra Noori, Youssef Arfaoui and Jordi Poater
Int. J. Mol. Sci. 2024, 25(13), 7497; https://doi.org/10.3390/ijms25137497 - 8 Jul 2024
Viewed by 1079
Abstract
The noncovalent chalcogen interaction between SO2/SO3 and diazines was studied through a dispersion-corrected DFT Kohn–Sham molecular orbital together with quantitative energy decomposition analyses. For this, supramolecular circular chains of up to 12 molecules were built with the aim of checking [...] Read more.
The noncovalent chalcogen interaction between SO2/SO3 and diazines was studied through a dispersion-corrected DFT Kohn–Sham molecular orbital together with quantitative energy decomposition analyses. For this, supramolecular circular chains of up to 12 molecules were built with the aim of checking the capability of diazine molecules to detect SO2/SO3 compounds within the atmosphere. Trends in the interaction energies with the increasing number of molecules are mainly determined by the Pauli steric repulsion involved in these σ-hole/π-hole interactions. But more importantly, despite the assumed electrostatic nature of the involved interactions, the covalent component also plays a determinant role in its strength in the involved chalcogen bonds. Noticeably, π-hole interactions are supported by the charge transfer from diazines to SO2/SO3 molecules. Interaction energies in these supramolecular complexes are not only determined by the S···N bond lengths but attractive electrostatic and orbital interactions also determine the trends. These results should allow us to establish the fundamental characteristics of chalcogen bonding based on its strength and nature, which is of relevance for the capture of sulfur oxides. Full article
(This article belongs to the Special Issue Noncovalent Interactions and Applications in Materials and Catalysis)
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28 pages, 30265 KiB  
Article
Alkylbenzoic and Alkyloxybenzoic Acid Blending for Expanding the Liquid Crystalline State and Improving Its Rheology
by Anastasiya Y. Yadykova, Ivan I. Konstantinov, Anna V. Vlasova, Lydia A. Varfolomeeva and Sergey O. Ilyin
Int. J. Mol. Sci. 2023, 24(21), 15706; https://doi.org/10.3390/ijms242115706 - 28 Oct 2023
Cited by 1 | Viewed by 1260
Abstract
Thermotropic mesogens typically exist as liquid crystals (LCs) in a narrow region of high temperatures, making lowering their melting point with the temperature expansion of the mesophase state an urgent task. Para-substituted benzoic acids can form LCs through noncovalent dimerization into homodimers [...] Read more.
Thermotropic mesogens typically exist as liquid crystals (LCs) in a narrow region of high temperatures, making lowering their melting point with the temperature expansion of the mesophase state an urgent task. Para-substituted benzoic acids can form LCs through noncovalent dimerization into homodimers via hydrogen bonds, whose strength and, consequently, the temperature region of the mesophase state can be potentially altered by creating asymmetric heterodimers from different acids. This work investigates equimolar blends of p-n-alkylbenzoic (kBA, where k is the number of carbon atoms in the alkyl radical) and p-n-alkyloxybenzoic (kOBA) acids by calorimetry and viscometry to establish their phase transitions and regions of mesophase existence. Non-symmetric dimerization of acids leads to the extension of the nematic state region towards low temperatures and the appearance of new monotropic and enantiotropic phase transitions in several cases. Moreover, the crystal–nematic and nematic–isotropic phase changes have a two-step character for some acid blends, suggesting the formation of symmetric and asymmetric associates from heterodimers. The mixing of 6BA and 8OBA most strongly extends the region of the nematic state towards low temperatures (from 95–114 °C and 108–147 °C for initial homodimers, respectively, to 57–133 °C for the resulting heterodimer), whereas the combination of 4OBA and 5OBA gives the most extended high-temperature nematic phase (up to 156 °C) and that of 6BA and 9OBA (or 12OBA) provides the existence of a smectic phase at the lowest temperatures (down to 51 °C). Full article
(This article belongs to the Special Issue Noncovalent Interactions and Applications in Materials and Catalysis)
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