Методом монослоевого диспергирования было получено слоистое соединение дисульфида молибдена с катионными молекулами лекарственного средства ламивудин (Lam). Строение соединения установлено в результате моделирования порошковой дифрактограммы методом сверхъячейки и последующей квантово-химической оптимизации структурной модели методом функционала электронной плотности. С помощью топологического анализа расчетного распределения электронной плотности в рамках теории “Атомы в молекулах” (AIM) выявлены связывающие межатомные взаимодействия между Lam и монослоями MoS2 и оценены их энергии. Показано, что доминирующую роль в связывании играют водородные связи NH…S между Lam и сульфидным слоем, именно они определяют положение молекул в межслоевом пространстве MoS2. С использованием расчетной модели расслоенного соединения установлены особенности связывания Lam с поверхностью монослойных частиц MoS2.

A layered compound of molybdenum disulfide with cationic molecules of the medication lamivudine (Lam) is prepared by the monolayer dispersion method. The structure of this compound is determined by modeling the powder XRD pattern using the supercell method followed by a quantum chemical optimization of the obtained structural model using the electron density functional method. The AIM (Atoms in Molecules) topological analysis of the calculated electron density distribution reveals interatomic bonding interactions between Lam and MoS2 monolayers. The energies of these interactions are estimated. It is shown that the interaction is mainly due to the NH⋯S hydrogen bonds between Lam and the sulfide layer and that these bonds determine the position of molecules in the MoS2 interlayer The features of bonding between Lam and the surface of MoS2 monolayer particles are determined using a computational model of exfoliated compound.

A new type of the four-component tandem Knoevenagel—Michael reaction was discovered. The transformation of arylaldehydes, N,N′-dimethylbarbituric acid, 4-hydroxy-6-methyl-2H-pyran-2-one, and morpholine in alcohols, other organic solvents, and water without a catalyst or any other additives and without heating leads to the selective formation of a new substituted unsymmetric ionic scaffold with three different heterocyclic rings in 81–98% yields. The structure of the obtained compounds was confirmed by the data of X-ray diffraction analysis.

Heterolayer MoS 2 compounds with molecules of protonated guanidine (GUA) and its aliphatic derivative 1,5,7- triazobicyclo[4.4.0]dec-5-ene (TABD) are prepared using single-layer dispersion of molybdenum disulfide. The structure of these compounds, including the geometry of sulfide layers and the localization of organic cations, is determined by powder X-ray diffraction, transmission electron microscopy, thermogravimetric analysis, differential scanning calorimetry, and density functional theory (DFT) calculations. The analysis of the topology and energy characteristics of non-covalent bonding interactions within the Quantum Theory of Atoms in Molecules shows that the contribution of NH…S bonds to the stabilization of the heterolayer structure is essential in the compound with GUA and is significantly smaller than the contribution of CH…S contacts in the compound with TABD. Relation between the number and energetics of bonding contacts between the components with the geometry and positions of organic molecules in the interlayer space of MoS 2 is discussed.

С применением монослоевого диспергирования дисульфида молибдена получены гетерослоистые соединения MoS2 с протонированными молекулами гуанидина (GUA) и его алифатического производного, 1,5,7-триазобицикло[4.4.0]дец-5-ена (TABD). Строение соединений, включая геометрию сульфидных слоев и локализацию органических катионов, установлено на основе данных порошковой рентгеновской дифракции (PXRD), просвечивающей электронной микроскопии (TEM), термогравиметрического анализа (TGA), дифференциальной сканирующей калориметрии (DSC) и квантово-химических расчетов методом функционала плотности. Анализ топологии и энергетических характеристик нековалентных связывающих взаимодействий в рамках теории “Атомы в молекулах” (AIM) показал, что вклад NH…S связей в стабилизацию гетерослоистой структуры, который является определяющим для соединения c GUA, существенно уступает вкладу CH…S контактов в случае соединения c TABD. Обсуждается взаимосвязь набора и энергетики связывающих контактов между компонентами с геометрией органических молекул и их положением в межслоевом пространстве MoS2.

A layered compound with regularly alternating monolayers of MoS2 and N,N,N',N'-tetramethylguanidine (TMG) is synthesized by the reaction of monolayer dispersions of molybdenum disulfide containing anionic particles (MoS2)x– with protonated TMG molecules. It is found by a combination of methods (X‑ray diffraction analysis adapted for turbostrate-disordered systems, high-resolution transmission electron microscopy, FT-IR spectroscopy, and quantum-chemical calculations by the density functional theory) that the structure of MoS2 layers with octahedrally coordinated molybdenum atoms forming chains of Mo–Mo bonds is stabilized in the compound. Noncovalent binding interactions occur between the MoS2 monolayers and TMG molecules including CH…S, NH…S, and N…S contacts with the predominant contribution of contacts of the first type to the binding energy (СIF file CCDC no. 1 990439).

A new multicomponent reaction, namely, a one-pot transformation of salicylaldehydes, 2-aminoprop-1-ene-1,1,3-tricarbonitrile, and 2-pyrazolin-5-ones in the presence of triethylamine as the catalyst in a minimum amount of propanol leads to the previously unknown substituted 2,4-diamino-5-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-5H-chromeno [2,3-b]- pyridine-3-carbonitriles in 63–98% yields. This reaction provides a facile and efficient route to a new type of functionalized 5-C-substituted 2,4-diamino-5H-chromeno[2,3-b]pyridine systems containing the 2-pyrazolin-5-one moiety. These reaction products are promising compounds for different biomedical applications.

Acyl(hydroxy)pyrido[1,2-a]indole-derived borodifluoride complexes were synthesized. Their structure was studied by single-crystal X-ray diffraction. The structural specific features were established for the dioxaborine ring in the 7-acetyl-8-hydroxypyrido[1,2-a]indole borodifluoride complex. The use of the borodifluoride complexes synthesized secures a smooth proceeding of their condensation reactions as compared to those of free ligands.

The influence of the cation nature on the peculiarities of short strong H-bonds within hydrocarboxylate crystals is revealed.