In this study, we present the structures and properties of four novel nitrido-technetium complexes: [TcVNCl (Prd)4]TcO4 (I), [TcVNCl2(Pyr)2(OHMe)] (II), [TcVINCl2(Pyr)2OMe] (III), and [& micro;-NTcV2NCl4H2O(Bta)4] (IV) (Prd - pyridazine; Pyr - pyrazine; Bta - benzothiazole). The compounds were studied with ATR-IR and UV-Vis spectroscopies, TG-DTA, LIMS, pXRD, SCXRD, and DFT calculations. A comparison of structures and properties with previously described similar oxo-technetium complexes TcOCl2(Pyr)2OMe and TcOCl2(Pyrm)2OMe (Pyrm pyrimidine) is carried out. The formation of complexes II and III is influenced by the pH of the solution, the concentration of the N-donor ligand, and its structure. According to the findings of Hirshfeld and ESP surface analysis, complexes with a TcN core exhibit a greater degree of polarization in comparison to analogous compounds that feature a TcO core. The TcN complexes demonstrate higher reactivity under laser ionization and elevated temperatures in comparison to TcO complexes. Compound III undergoes decomposition at an elevated temperature of 115 degrees C, while the analogous complex with a TcO core has a higher decomposition temperature of 150 degrees C. Spectrophotometric studies of non-aqueous neutral solutions in the synthesis of TcN complexes of various structures have been carried out for the first time.

The extraction of scandium with N,N,N ',N '-tetraoctyldiglycolamide from solutions of nitric, hydrochloric, and sulfuric acids was studied. The composition of the extracted compounds and the thermodynamic parameters of the extraction reactions were determined, and the position of Sc in the extractability series of rare earth elements was established depending on the composition of the aqueous phase. The nitrate and chloride compounds of scandium with N,N,N ',N '-tetraethyl diglycolamide were isolated in crystalline form, and their composition and structure were determined by X-ray diffraction. The complexation of Sc with diglycolamides in solid compounds and solutions was studied by IR spectroscopy. The results obtained indicate the promise of using diglycolic acid diamides in the extraction of scandium from various sources.

A series of novel isoxazolyl(isothiazolyl)pyridyl substituted 1,2,4- and 1,3,4-oxadiazoles was synthesized. The anticancer potential of these compounds against the human cervical carcinoma and C6 rat glioma cell lines was evaluated using the MTT assays. The inhibitory effect of the analyzed molecules was found to be the most pronounced on the C6 rat glioma cell line. Molecular docking studies suggested that the synthesized oxadiazole derivatives have significant potential for inhibition of the HA-CD44 interaction.

Furylallylamines, readily accessible from the corresponding furylacroleins, react with maleic, citraconic and trifluoromethylmaleic anhydrides to form furo[2,3-f]isoindolic acids. The reaction involves two successive steps: the acylation of the nitrogen atom of the initial allylamine and the subsequent intramolecular Diels-Alder vinylarene (IMDAV) reaction. The scope and limitations of the proposed method were thoroughly investigated. The key step, the IMDAV reaction, proceeds through an exo-transition state, giving rise to the exclusive formation of a single diastereomer of the target heterocycle. The obtained furo[2,3-f]isoindole carboxylic acids can serve as polyfunctional substrates for further transformations.

The asymmetric unit of the title compound, C17H14ClNO2, contains two molecules, a and b, where the hydrobenzene and pyrrole rings are in screw-boat and half-chair conformations, respectively. In the crystal, C—H...O and C—H...Cl hydrogen bonds link the molecules into two-dimensional networks, enclosing R33(19), R22(18) and R22(14) ring motifs. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (41.4 and 41.5% for molecules a and b, respectively), H...C/C...H (18.1 and 20.2%), H...O/O...H (16.0 and 13.4%) and H...Cl/Cl...H (13.4 and 11.9%) interactions.

Ultraviolet (UV) irradiation for synthesis of metal-organic frameworks (MOFs) has been applied for the first time. The use of UV radiation enabled the efficient synthesis of 2D-Ln-BTB and Am-MIL-103 MOFs. A comparative analysis was carried out to assess the viability of radiation-chemical and photochemical approaches for the synthesis of Ln(iii)- and Am(iii)-BTB MOFs. The yields from both methods for all lanthanides reached 90% depending on the cation. The obtained materials were characterized by pXRD, FTIR spectroscopy, SEM-EDX, CHN analysis, and TGA. For a novel Am-MIL-103, the crystal structure was determined using SCXRD and compared with that of previously known Ln-MIL-103 analogues. Solvent electron density removal revealed a void space of approximately 4311 & Aring;3 (49.2% of the total unit cell volume), which is smaller than that of the lanthanum analogue (52.3%) due to the smaller ionic radius of Am. It was demonstrated that a decrease in dose rate from 180 to 8.4 Gy s-1 results in a significant increase in the crystallinity of the material. In contrast to the photochemical method, the radiation-chemical approach yields only one type of Ln-BTB MOF. This study shows that by varying the conditions of the photochemical synthesis, it is possible to obtain three types of Ln-BTB MOFs with different structures.

In the title compound, C33H21NO3, the dihedral angle between the naphthalene units is 10.85 (4)° and the pyran ring adopts a shallow boat conformation. In the crystal, C—H...N and C—H...O hydrogen bonds link the molecules, enclosing R22(16) ring motifs. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H...H, H...C/C...H, H...O/O...H and C...C interactions, at 45.8%, 27.3%, 11.2% and 9.6%, respectively.

The crystal structure of (2-methylpropane-1,2-diyl)bis(diphenylphosphine oxide) (L) has been determined for the first time. The complexes [UO2(NO3)2(L)]center dot CH3CN and [NpO2(NO3)2(L)] were isolated in crystalline form characterized by single-crystal X-ray diffraction, FTIR and electronic absorption spectroscopy. The [UO2(NO3)2(L)]center dot CH3CN complex was further characterized by PXRD and NMR methods. The complex of L with PuO22+ was characterized by FTIR and electronic absorption spectroscopy. The effect of introducing one or two methyl groups into the ethylene bridge on the spatial arrangement of the coordinating phosphoryl oxygen atoms in dioxides of ethylene diphosphines 1, 2 and L was investigated using quantum-chemical calculations in the framework of the electron density-functional theory (DFT). The synthesis of L has been conducted under thermal and microwave heating conditions.

The synthesis, structure, and properties of the first anionic bimetallic NpCs MOF are reported. The structure of the obtained compound is based on a novel type of secondary building unit (SBU) - a Np4Cs2O8 cluster. The SBU contains a set of cation-cation interactions: NpO⋯Np, Np⋯Cs, and Cs⋯Cs. The micropores of the new material were found to be too small to facilitate the sorption and ion exchange of 137Cs. The limiting pore size of the framework is 2.69 Å. The synthesized material is stable up to 400 °C, stable during hydrolysis and does not deteriorate at doses of at least 6 MGy. The NpCs MOF may be of interest for the separation of gases with small atom sizes, such as hydrogen isotopes and light noble gases.

The extraction of salicylates Li, Na and K with benzo-15-crown-5 ether and 3-tert-pentylbenzo-15-crown-5 ether in chloroform has been studied. Extraction isotherms were obtained and the transition of the extractants to the equilibrium aqueous phase was determined. The metal: crown ether ratios in the extracted compounds were determined by the slope analysis method. The complexes [Li6(B15C5)2(H2O)(Sal)6], [Na(B15C5)(Sal)]2, [K(B15C5)2]2[(H2O)2(Sal)2] and a mixed complex of lithium and potassium salicylates with B15C5 were isolated in crystalline form and characterised by IR spectroscopy and X-ray diffraction.

Understanding periodic trends in actinide chemistry is central to the rational design of advanced separ-ation processes in the nuclear fuel cycle. Here we present a systematic investigation of actinide com-plexes supported by the N-heterocyclic diamide ligand, integrating crystallographic, spectroscopic,theoretical, and solvent-extraction studies within a unified coordination framework. Single-crystal X-raydiffraction reveals a series of ((4Et)DABipy)An(NO3)(4)(An = Th, U, Np, Pu) complexes, with Np and Pu struc-tures representing thefirst structurally characterized Np(IV) and Pu(IV) species in a mixed N,O-donorenvironment with coordination number 12. Structural parameters display a monotonic contraction alongthe actinide series, with the largest variation between Th and U and only minor changes across U-Pu.Quantum-chemical analysis using QTAIM metrics indicates predominantly electrostatic metal-ligandinteractions, with increased ionicity from Th to U and nearly indistinguishable bonding characteristicsamong U-Pu complexes. Spectroscopic studies confirm that the neutral complexes persist in solutionand correspond to the species extracted into the organic phase. Despite the structural and bonding simi-larities, solvent extraction experiments reveal a decrease in extraction efficiency in the order U(IV) > Np(IV)> Pu(IV), together with pronounced time dependence that enables non-equilibrium separation. Beyondtetravalent actinide separations, the investigated ligand system demonstrates a separation factor of up to22.6 for the U(VI)/Pu(IV) pair, highlighting the potential of N-heterocyclic diamide systems for U/Pu separ-ation without a redox step. The remarkable molecular-level discrimination exhibited by the employedligand framework allows separation of f-block elements with nearly identical structural and electroniccharacteristics, guiding the design of next-generation separation strategies.

This work explores a novel and efficient synthetic approach to a new class of boron cluster derivatives via the nucleophilic addition of stabilized phosphorus ylides, Ph3P=CHR2 (R2 = COOEt, CN), to a series of nitrilium salts of the closo-decaborate anion, [2-B10H9NCR1]− (R1 = Me, Et, nPr, iPr, Ph). The reaction proceeds regio- and stereospecifically, affording a diverse range of iminoacyl phosphorane derivatives, [2-B10H9NH=C(R1)C(PPh3)R2]−, in high isolated yields (up to 95%). The obtained compounds (10 examples) were isolated as tetrabutylammonium or tetraphenylphosphonium salts and thoroughly characterized by multinuclear NMR (11B, 1H, 13C, 31P), high-resolution mass spectrometry, and single-crystal X-ray diffraction. The reaction feasibility was found to be strongly influenced by the steric hindrance of the R1 group. Furthermore, the practical utility of these novel hybrids was demonstrated by employing the [2-B10H9NH=C(CH3)C(COOC2H5)=PPh3]− anion as a highly effective membrane-active component in ion-selective electrodes. The developed tetraphenylphosphonium (TPP+) sensor exhibited a near-Nernstian response, a low detection limit of 3 × 10−8 M, and excellent selectivity over a range of common inorganic and organic cations, showcasing the potential of closo-borate-based ionophores in analytical chemistry.

Background/Objectives: Transition metal complexes of imidazoles exhibit a variety of biological activities. This makes them promising metal-based drugs for use in medicine. The aim of this research is to investigate the complexes of zinc(II) with N-vinyl, N-allyl, and N-propargylimidazoles, represented by the formula [ZnL2Cl2], as potential drug candidates. Methods: Structural studies of the obtained complexes were performed using single-crystal X-ray diffraction analysis, IR and NMR spectroscopy. DFT calculations were used to determine structural, electronic and thermochemical parameters of the complexes. QSAR analysis was performed using PASS. The wound-healing and antihypoxic activities were studied in vivo using models of wounds and acute hypoxia of various origins. The antimicrobial activity of the complexes was evaluated against Staphylococcus aureus Wood 46, Escherichia coli M-17, and the yeast fungus Candida albicans 927. The cytotoxic activity was tested using several cell lines, including monkey kidney (Vero) cells, human cervical cancer cells (Hep2C and HeLa), human lung carcinoma (A549), and human embryonal rhabdomyosarcoma (RD). Results: New complexes of N-allylimidazole and N-allyl-2-methylimidazole with ZnCl2 were synthesized and characterized. All the studied complexes possess diverse biological activities. While the antimicrobial activity was modest, a distinct antifungal activity was observed. The cytotoxicity of the complexes was found to be mainly in relation to Hep2c and RD cell lines. Conclusions: Based on the results of QSAR analysis and experimental findings, the diverse biological activities of the compounds indicate that they are promising lead structures for further optimization in drug development.

In this study, the synthesis of a series of alkaloid analogs—isoxazole and isothiazole esters of 2-substituted 3-oxoindoline-4-carboxylic acid was performed. The target derivatives were obtained by the carbodiimide method. It was established that the studied esters have low cytotoxicity and are able to enhance the effect of the anticancer drug carboplatin, taken in low doses (0.5–5 μM), by up to 30%. Quantum chemical modeling of the obtained compounds and their conjugates with carboplatin was carried out to analyze the relationship between various calculated parameters and the observed biological effects.

The structures of three Tc(IV) complexes (ImHR)2[TcBr6] (Im = imidazol-2-yl, R = H, Me, Et) are described. The compound (ImHMe)2[TcBr6] was obtained in two distinct polymorphic forms (space groups P1̄ and P21212), arising from differences in the network of non-covalent interactions. Increasing the length of the hydrocarbon substituent at the imidazole ring results in a systematic increase in the proportion of H⋯H contacts within the crystal lattice, accompanied by a decrease in the fraction of Br⋯H/H⋯Br interactions responsible for hydrogen bonding. In the imidazolium and methylimidazolium (triclinic) structures, halogen-halogen interactions were identified that link the anions into one-dimensional chains. Additional non-covalent interactions, including π-stacking and anion-π contacts, are also present in the structures. A temperature increase from 100 to 296 K does not result in significant changes in the noncovalent interaction network. Four types of synthons of group-7 hexahalogenides, formed via anion-anion interactions, were found: a dimer, linear (the most common) and zigzag chains, and a 2D network. ESP surface analysis revealed only minor variations in electron density distribution among group-7 MBr62- anions, but pronounced differences upon transition from MBr62- to MCl62-. Laser ionization mass-spectrometry was performed for hexachloro- and hexabromotechnetates. The mass spectra of hexachlorotechnetates exhibit multiplets characteristic of reduced low-valent technetium clusters containing up to three metal atoms, along with oxychloride anions. In contrast, laser ionization of hexabromotechnetates does not lead to oxidative processes; the spectra contain multiplets assigned to cluster anions incorporating up to five metal atoms. The positions of these multiplets are independent of the nature of the counterion.

The title molecule, C16H10BrNO2, is essentially planar (r.m.s. deviation = 0.004 Å). In the crystal, molecules are linked by C—H...O and C—H...Br hydrogen bonds, forming ribbons along the b-axis direction. Furthermore, π-π interactions cause the molecules to form ribbons along the [1 0 \overline{10}] and [1 0 10] directions [centroid-to-centroid distances = 3.703 (3), 3.734 (3), 3.703 (3), and 3.734 (3) Å]. According to a Hirshfeld surface analysis, H...H (33.8%), O...H/H...O (15.1%), C...H/H...C (14.6%), Br...H/H...Br (13.8%), and C...C (11.9%) interactions are the main contributors to the crystal packing.

The manuscript reports on the synthesis of diastereomeric exo- and endo-adducts of the Diels-Alder reaction between thiophene and N-phenylmaleimide. It has been shown that the [4 + 2] cycloaddition can be carried out under catalytic (AlCl3, normal pressure, r.t.) or hyperbaric (8-10 kbar, 100 degrees C) conditions. The simultaneous effect of both factors on the reaction was also investigated; the synergistic effect of high pressure and LA catalysis allowed the preparation of the target DA adducts under 10 kbar at r.t. Single crystals of exo- and endo-substituted 7-thiabicyclo[2.2.1]heptenes as well as their crystal mixtures were obtained and characterized by XRD. In these studies, the interchange of the S atom and the ethene (CH 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 CH) fragment was evidenced by the observation of orientational disorder in the X-ray crystal structures of two compounds (mixed crystals 3 and 4). The formation of conglomerates is attributed to the interchangeability of the CC double bond with a chalcogen atom. To our knowledge, this is the first study to report the interchangeability of sulfur and ethenyl substituents in crystal structures, which may have future applications in crystal engineering. In addition, the non-covalent interactions revealed by XRD analysis were characterized using computational approaches such as QTAIM and NCI plot, and rationalized using MEP surface analysis. The latter is useful to reveal the qualitative and quantitative values of the electrostatic potential on the surface and corresponds to the interacting sites of non-covalent interactions. It is also important to emphasize that the energetic analysis reveals that both H-bonds and pi-stacking interactions are equally important in dictating the X-ray packing of the obtained mixed crystals.

In the molecule of the title compound, C17H16N2O3, the isoxazol and phenyl rings are oriented at a dihedral angle of 14.84 (5)°. The 2-cyanoacrylate moiety is in E- configuration. In the crystal, there are no intermolecular hydrogen-bonding or C—H...π(ring) interactions, only a π–π interaction between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å (α = 0.02°). The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (43.9%), H...N/N...H (17.0%), H...O/O...H (13.9%) and C...C (10.1%) interactions.

Using Am(III), Cm(III), Th(IV), U(IV), Np(IV), Pu(IV), Np(V), U(VI) and Pu(VI), the extraction of actinides in various valence states using a new aryl-substituted diglycolamide from nitric acid solutions was studied. In the case of solutions with moderate HNO3 concentration, conditions for the separation of An(IV)/An(VI) and An(III)/An(VI) pairs were found. It was shown that the use of the extractant under consideration allows An(III) and An(IV) to be separated from the main fission products (with the exception of REEs). Compounds of tetravalent ([M(L)(NO3)3]2O) and hexavalent ([MO2(L)(NO3)2]) actinides with the new aryl-substituted diglycolamide were isolated in the crystalline form and characterised by X-ray diffraction and IR spectroscopy.