Home – Home – Jornals – 2017 number 4

Comparative analysis of ultramafic meymechites of the Maimecha Suite and alkaline volcanics of the Ary-Dzhang Suite (foidites (nephelinites, analcimites, limburgites, etc.) and melilitites) has shown their consanguinity, which indicates their relationship with the same magmatic system periodically producing large amounts of alkaline ultramafic melts. We have studied the petrogeochemical and mineralogical compositions of rocks and melt inclusions in the hosted olivines. The rocks of the Maimecha and Ary-Dzhang Suite differ considerably in MgO content, which is well explained by the accumulation of olivine. The inclusions in olivines from the meymechites and the rocks of the Ary-Dzhang Suite correspond in composition to foidites. The trace and rare-earth element patterns are similar both in the foidites and meymechites and in the melt inclusions: They show negative anomalies of Rb and K and positive anomalies of Nb and Ta. The ratios of indicator elements (Nb/Ta, Ba/La, Ta/La, etc.) in the rocks of the Maimecha and Ary-Dzhang Suite are constant and almost independent of their Mg# values. The La/Yb ratio in the foidites is significantly higher than that in the meymechites and in the melt inclusions from their olivines, which indicates that the rocks of the Ary-Dzhang Suite resulted from the fractionation of highly magnesian alkaline picritoid melt.

We present the results of study of garnet-bearing paragneisses, migmatites, and vein granites of migmatite-gneiss complex of the Irkut terrane (Sharyzhalgai uplift, southwestern Siberian craton), major- and trace-element zoning of the garnet, and the age and trace-element composition of zircon. The migmatite-gneiss complex of the Irkut terrane formed in the Paleoproterozoic, at 1.85-1.86 Ga. The maximum temperatures of metamorphism and partial melting evaluated with the Ti-in-zircon and Zr-in-rutile thermometers are 790-830 and 830-860 ºC, respectively. Three generations of garnet have been recognized according to texture and zoning: metamorphic, peritectic, and magmatic. Metamorphic generation forms the core of garnet in paragneisses and migmatites, contains numerous fine inclusions, and has the highest contents of grossular (Grs) component, HREE, and Y decreasing from core to rim, which agrees with the Rayleigh fractionation of compatible components. Peritectic garnet with large inclusions of quartz and feldspar is predominant in diatexites and in gneisses in contact with leucosome. It has almost constant low contents of Grs, HREE, and Y slightly increasing in the rim. Garnet in vein melanocratic granites is similar in composition to garnet in diatexites. Magmatic garnets in leucocratic granites are characterized by a decrease in the contents of Grs, HREE, and Y from core to rim and by a strong negative Eu anomaly. It seems to have resulted from the dissolution/precipitation of peritectic garnet in the melt. According to mineral and chemical compositions, the gneisses and migmatites are subdivided into high- and medium-alumina series produced through the melting of two source rocks, pelitic and graywacke, which is confirmed by their different REE patterns. The FeO and MgO enrichment of the granites relative to the melts of pelites and graywackes, the inherited contents of HREE in the diatexites and granites from paragneisses, and the presence of peritectic garnet in melanocratic granites evidence that the formation of granite was not accompanied by the effective segregation of garnet from the melt.

Sediments of lakes located in closed basins in inland areas are an excellent archive of environmental and climatic changes. One of such archives is the Chany lake system located in the Baraba steppe of southern West Siberia and comprising three associated lakes: Bol’shie Chany, Malye Chany, and Yarkul’, connected by watercourses. We present the first data on the mineral composition of the Holocene sediments of Yarkovsky Pool of Lake Bol’shie Chany with predominantly carbonate sedimentation. The sediments were studied by X-ray diffraction (XRD), IR spectroscopy, electron microscopy, stable-isotope geochemistry (18O and 13C), laser granulometry, elemental analysis, and radioisotope dating. Mathematical modeling of complex XRD profiles of carbonate minerals in the sediments has revealed Mg-calcites with different Mg contents, excess-Ca dolomites, and aragonite. The obtained carbonate record gives an insight into the stratigraphic distribution of chemogenic carbonates, in which the number and proportion of phases are determined by the Mg/Ca ratio, salinity, and total alkalinity of the lake water. The phase proportions change depending on climatic cycles and lake level fluctuations. Comparison of the carbonate record with the lithologic data, d18O and δ13C values, and distribution of some geochemical indicators of depositional environments showed several stages of evolution of Yarkovsky Pool related to Holocene regional climatic changes.

We present new results on catagenetic alteration of dispersed organic matter (DOM) and individual hydrocarbon composition of bitumen extracts from the lower mesocatagenesis and apocatagenesis zone, based on the study of core samples from superdeep well SV-27 (Vilui syneclise), which penetrated Permian and Upper Carboniferous coal-bearing strata. The vitrinite reflectance data show a progressive increase in the thermal maturity of DOM at a depth of ~4 km. The major biomarker indicators of the thermal history of DOM in the central part of the Vilyui syneclise appear to play only a minor role below this depth, thus reflecting the early stages of mesocatagenesis. The pristane/phytane ratios begin to invert at the same depth. Bitumen extracts from core samples collected from this depth contain new hydrocarbons in trace amounts, which increase with depth. The identified compounds include homologous series of alkenes, 2,4- and 2,7-dimethylalkanes, and alkylcyclohexanes with a prevalence of compounds with an odd carbon number predominance. Unusual differentiation of aliphatic and cyclic hydrocarbons with even and odd carbon-numbered chains occurs at the maximum depth (6458 m). Among aromatic hydrocarbons, four new diastereomers are identified: 17-desmethyl-23-methylmonoaromatic steroids C27. Considerable variations in the composition of bitumen extracts from the apocatagenetically altered core samples appear to reflect the termination of hydrocarbon generation from kerogen and further thermolysis of residual bitumens, including their asphaltene components. This explains the low values of maturity biomarker indicators corresponding to the apocatagenesis grade, since in this case they reflect the composition of hydrocarbons generated during the early stages and later occluded and adsorbed by asphaltenes. Deep-seated “micro-oil” did not participate in the formation of oil rims and major gas condensate pools in the Vilyui petroleum area.

A biostratigraphic analysis of the Middle Ordovician reference sections of northeastern Gorny Altai is carried out. We study complexes of pelagic graptolites and benthic trilobites from the Dapingian-Darriwilian Tuloi and Karasu Formations. For the first time for the Late Paleozoic sedimentary basins of Siberia, lithofacies and biofacies analyses of the sedimentary successions and associated paleobiota are applied to estimation of the depths of the shelf basin and the remoteness of its particular parts from the shoreline. Proposed reconstructions are based on a complex analysis of the lithology and thickness of the successions and on the structure of associated complexes of pelagic organisms, graptolites (including evaluation of the population density and dominating taxa). Herein we appraise the bioindicator potential of the benthic trilobite paleocommunities.

A new system has been designed for laboratory physical modeling of hydrate-bearing sand samples and measuring their acoustic properties at different temperatures and pressures. The system includes a pressure vessel, units of temperature control, external pressure, and gas/liquid delivery, and a unit for measuring velocities of acoustic waves. Measurements are carried out in 10-50 mm high cylindrical specimens 30 mm in diameter. The system provides methane hydrate formation in sand samples and their acoustic measurements for as long as several days due to automatic control. Hydrate-bearing samples are prepared by pressurized methane injection into pores of wet sand and are exposed to several cooling/heating cycles to increase hydrate formation rates. Hydrate-bearing samples have been prepared and travel times of acoustic P and S waves have been measured in dozens of successful experiments. Acoustic data confirm the formation of hydrates, with the related increase in wave velocities to values about those in frozen sediments. The prepared gas hydrates are inferred to be of “cementing” type, i.e., they form as cement at the boundaries of mineral grains. The obtained velocities of acoustic waves show a positive linear correlation with hydrate contents in sand samples.

The kinetics of fracture in stressed heterogeneous materials is investigated in a differentiated way using the parameter Δ t , the interval between single or multiple (cooperative) microfracture events recorded by acoustic emission (AE) responses. The patterns of fracture nucleation and growth, which is a statistic process, are controlled by the heterogeneity of deforming material. There are two important aspects revealed by the study: 1) structural heterogeneity of materials causes uneven distribution of stress in loaded solids and thus creates local zones of microstress and ensuing microfracture in the overstressed zones; 2) AE measurements and microseismic monitoring are applicable to prediction of fracture by locating its source and thus allows predicting related hazard in mines, tunnels, bridges, nuclear-power plants, and other important engineering objects.

The study aims at finding a stable method for transformation of time-domain electromagnetic diffusion field to an electromagnetic wavefield. Two ways of transformation are considered: singular-value decomposition (SVD) and Tikhonov’s regularizations. Transformation is applied to TEM responses of a conductive half-space, a conductive S film, and to a series of horizontally layered models. The wave transforms are used to plot travel-time curves and to estimate the velocity of EM field propagation.

We have developed a computational algorithm for joint inversion of array induction and galvanic data in 2D models. It is based on the finite-difference solver and nonlinear minimization and is designed to develop realistic geoelectrical models of complex fluid-saturated formations. The algorithm is tested and verified on noisy synthetic induction and galvanic data. The obtained 2D inversion results are compared with those corresponding to the traditional 1D radial approach. The developed algorithm was used to conduct joint 2D inversion of VEMKZ and BKZ logs from the Fedorovskoe and Vostochno-Surgutskoe oil fields in the E-W striking Ob’ River area.

Compensation for near-surface heterogeneity is an important part of the seismic reflection method. The problem is solved by continuing the observed wavefield to a horizontal datum. Traditionally, two reflection traveltime curves determined from survey and datum lines are related by static shift corrections. In this paper, we solve a continuation problem in which the relation between the traveltimes of the observed and continued wavefields is given by the root-mean-square velocity equation for a two-layer earth model. A comparative analysis is made for the two methods of compensation for surface heterogeneity due to the variable altitude of the ground surface.

Sudden cardiac death is one of main problem of modern medicine. Sudden cardiac death is about 50 % of all cardiac deaths. The main part of people who died of sudden cardiac death didn’t have any cardiac illnesses. In the world molecular genetic markers of sudden cardiac death are studied to create an effective system of diagnostic of predisposition and prophylactic of sudden deaths, especially to people without cardiac diseases. Lipid abnormalities are one of risk factor of sudden cardiac death. Single nucleotide polymorphisms of CETP, APOE, SREBF2, SCAP, LIPC, USF1, LDLR genes were studied as molecular genetic markers of sudden cardiac death.

The standard indicators of function of the left ventricle (LV) (ejection fraction, end-diastolic and end-systolic volumes, of local contractility) depend on the circulation load and partly are subjective. The indices of myocardial deformation allow to objectify the assessment of left ventricular function and to detect changes even in subclinical myocardial lesion. Objectives. This review analyzes the literature data focused on the ultrasound assessment of myocardial deformation (Strain) in various cardiovascular diseases (CVD), published during the last 15 years (2001-2016) using PubMed (https://www.ncbi.nlm.nih.gov/pubmed) and Google Scholar (https://scholar.google.ru). Results. The deformation of LV myocardium, as a 3D object, is considered as a longitudinal, circular and radial Strain. According to data obtained, the indicators of myocardial Strain are related to age and sex (in men lower than in women, decreased with aging), they have diagnostic significance for myocardial infarction, acute and chronic heart failure (HF), cardiomyopathy, Strain characteristics in hypertension and subclinical myocardial damage are investigated less. Not numerous clinical studies have demonstrated predictive value of Strain in respect to CVD complications and outcomes. Very few studies available are available in population, they revealed the association between LV Strain with the risk of acute coronary events, malignant arrhythmias, HF, death from CVD and from all causes (risk coefficients were around 1.3 for CHD, 1.7 for HF and 1.6-2.0 for fatal CVD and total mortality). Conclusion. Strain technology is perspective. Currently, the age- and sex- specific reference values of Strain are still under the question; further studies of LV Strain are warranted for assessment of early systolic dysfunction and investigation of association with CVD risk factors and prognosis.

Beta- blockers are actively used in the treatment of patients with chronic and acute ischemic heart disease. Throughout the study period of effects of beta-blockers to limit myocardial necrosis at acute myocardial infarction (AMI) clinical researches were performed under pharmacological reperfusion of the coronary arteries; herewith the data about the clinical efficacy of beta-blockers of the patients with invasive strategy treatment of AMI are limited in international literature. The purpose of this review is to analyze the world literature on the use of injection forms of beta-blockers in acute coronary syndrome. Based on the analysis, it was concluded that the intravenous administration of metoprolol in the acute period of myocardial infarction clearly leads to the restriction of the necrosis zone, reduces the risk of repeated myocardial infarction and reduces the incidence of ventricular fibrillation.

The crystal structures and electronic properties of magnesium and calcium nitrates, magnesium nitrate hexahydrate, and calcium nitrate tetrahydrate are studied at the density functional theory level by a hybrid functional in the basis set of localized atomic orbitals using the CRYSTAL14 program code. Atomic structural parameters, atomic charges, bond populations, energy and electron spatial distributions are calculated. The mainly electrostatic nature of interactions between nitro groups and water molecules is shown. The spectrum of the density of states of crystal hydrates, in comparison with nitrates, contains additional bands due to the presence of water. In the spectra of unoccupied states a gap is observed: the anionic gap is ~6.5 eV and the cationic gap is ~8.8 eV.

By the structural representation of a chemical reaction in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels-Alder reactions performed in different solvents and at different temperatures is constructed for the first time. The model demonstrates good agreement between the predicted and experimental logk values: the mean squared error is less than 0.75 log units. Erroneous predictions correspond to reactions in which reagents contain rarely occurring structural fragments. The model is available for users at https://cimm.kpfu.ru/predictor/.

The structural and electronic properties of semiconducting BC₁₉ and AlC₁₉ heterofullerenes as adsorbents for toxic small gas molecules (H₂S and SO₂) are determined by DFT. Structural parameters, energy gaps, natural population analysis, partial density of state, dipole moments, and vibrational frequencies were extracted. The adsorption process and sensitivity to the gases are increased by doping with B or Al. The results show that AlC₁₉ is the most sensitive structure. The good sensing of AlC₁₉ is related to high charge transfer upon gas adsorption. Adsorption of the H₂S on the BC₁₉ has negligible effects on the electronic properties, to be categorized as "harmless adsorption". H₂S is weakly adsorbed on BC₁₉ and AlC₁₉. The H₂S and SO₂ molecules act as electron donating and electron withdrawing molecules, respectively. Notably, the adsorption processes are highly exothermic. In general, BC₁₉ is more reactive than C₂₀ and AlC₁₉ is the most reactive cage. This provides a theoretical basis to fabricate B- and Al-doped C₂₀-based gas sensors.

The spin Hamiltonian parameters (g factors, hyperfine structure constants and superhyperfine parameters) and local structures for Ag²⁺ centers in AgCl and KCl crystals are theoretically studied using the high-order perturbation formulas for a tetragonally elongated 4d⁹ cluster. The impurity centers undergo relative elongations (≈0.05 Å and 0.23 Å for Ag²⁺ in AgCl and KCl, respectively) along the C₄ axis owing to the Jahn-Teller effect. All the calculated spin Hamiltonian parameters show good agreement with the experimental data, and the ligand contributions to the spin Hamiltonian parameters are important and should be taken into account. The unpaired spin densities in the superhyperfine parameters are determined from molecular orbital coefficients based on the cluster approach, instead of being taken as the adjustable parameters in the previous treatments. Increasing tetragonal elongation from AgCl to KCl is attributed to a decrease in chemical bonding (or lower force constant) with increasing Ag²⁺-Cl distance.

Extraction complexes of Eu(III) and Am(III) with two 2,6-dicarboxypyridine diamide-type ligands L-A and L-B (Fig. 1) are studied by density functional theory (DFT). At both B3LYP/6-31G(d)/RECP and MP2/6-31G(d)/RECP levels of theory, the geometrical optimizations of the structures of the complexes can achieve the same accuracy and obtain the same geometrical configuration. At the B3LYP/6-311G(d,p)/RECP level of theory Eu³⁺ and Am³⁺ prefer to form [ML]³⁺ complexes under the solvation conditions, and the Am(III) complexes with L-A are more stable than the corresponding Eu(III) complexes. In the system with the ligand L-B, both [ML]³⁺ and [ML(NO₃)₃] species are very unstable.

Halogen and solvent effects on the conformational, vibrational, and electronic characteristics of thiophene-2-carbaldehyde (T2C, C₅H₄OS) and thiophene-2-carbonyl-halogens [C₅H₃XOS, X = F (T2C-F), Cl (T2C-Cl), and Br (T2C-Br)] are analyzed by the density functional theory (DFT) and time dependent density functional theory (TDDFT), using the B3LYP functional and the 6-31++G(d,p) basis set. Computations consider two conformations of the compounds in both gas phase and solution. The present study aims at the exploration of the halogen and medium effects on the stability, structural parameters, dipole moment, carbonyl stretching vibration, frontier molecular orbitals, ultraviolet (UV) and density-of-states spectra of the conformers. The atypical characteristics of fluorine and chlorine affecting the electrical-optical band gaps, chemical hardness, partial density-of-states plot, absorption band, and the highest occupied molecular orbital are observed correspondingly. The findings of this research will provide insight for future studies considering conformations analogous to the compounds studied.

(NH₄)Sb₄F₁₃ crystals (I) are synthesized and their crystal structure (tetragonal crystal system: a = 9.6431(2) Å, c = 6.5503(2) Å, V = 609.11(3) ų, Z = 2, d_calc = 4.100 g/cm³, F (000) = 664, space group I ) is determined. The main structural units of I are tetranuclear anionic [Sb₄F₁₃]^- complexes and [NH₄]⁺ cations. The anionic complexes are built of four SbF₃ groups linked together by tetrahedral bridging fluorine atom. At room temperature the (NH₄)Sb₄F₁₃ crystals are isostructural to previously studied МSb₄F₁₃ (М = K, Rb, Cs, and Tl). The study of ^121,123Sb NQR spectra of compound I is performed in a range of 77-370 K, which shows that when the temperature decreases (<250 K) the substance exhibits piezoelectric properties, as do other compounds of this group, but with a violation of their isostructurality.

The g factors for Cu²⁺ in meta-zeunerite (Cu(UO₂)₂(AsO₄)₂×3H₂O), kroehnkite (Na₂Cu(SO₄)₂x2H₂O), copper benzoate (Cu(PhCO₂)₂×3H₂O) and diaboleite (Pb₂Cu(OH)₄Cl₂) of the tetragonal phase are uniformly treated by high order perturbation formulas for 3d⁹ ions in tetragonally elongated octahedra. The calculation results are in good agreement with the observed values and systematically analyzed in view of the local structures around Cu²⁺. The g anisotropies Δg (= g_|| - g_|) are largely ascribed to the local tetragonal elongations of the Cu²⁺ sites, characterized by the relative elongation ratios ( R_|| - R_|)/ ≈ 19 %, 21 %, 27 % and 30 % for meta-zeunertie, kroehnkite, copper benzoate and diaboletie, respectively. The anomalous valley (minimum) of relative g anisotropy for copper benzoate is attributed to the modification of the Cu²⁺ electronic states due to the phenyl ring. The ligand orbital contributions are found to be significant due to covalency, and should be taken into account. The present study would be helpful to the unified investigations of structures and properties of the copper oxygen compounds.

The work proposes a method to predict changes in the heat capacity of the liquid-vapor phase transition (298.2) based on modified Randič indices for alkanes and acyclic oxygen-containing compounds: alcohols, aldehydes, ketones, ethers, and esters. Based on the obtained (298.2) values heat capacities in the liquid phase (298.2) are calculated for the compounds under study.

The work analyzes both literature data on the dependence of the internal liquid pressure on thermodynamic parameters of state and theoretical ideas of the nature of the internal pressure. The analysis enables the formulation of a hypothesis: the temperature coefficient of the internal liquid pressure corresponds to the state of its force field and the dynamics of this coefficient follows the course of changes in the macroscopic force field of liquids. The hypothesis underlies the construction of a scale of states of the own force field of liquids. To substantiate this scale, and consequently, the formulated hypothesis, the scale is verified with respect to water. A unified scale of states of force fields of associated liquids is proposed.

By a reaction of [BiX₆]^3- with salts of various N-alkylated pyridine derivatives in 2M HX (X = Cl, Br), (N-BzPy)₄[Bi₂X₁₀] complexes (X = Cl (1), Br (2), (4-MePyH)₄[Bi₂Cl₁₀] (3)) are obtained and structurally characterized.

Crystals of bis(4-aminopyridinium) dichromate (C₅H₇N₂)₂[Cr₂O₇] (1) were isolated via slow solvent evaporation and characterized by energy dispersive spectroscopy (EDS), infrared (IR) and ultratviolet-visible (UV-Vis) spectroscopy, and single crystal X-ray diffraction. The room-temperature (RT; 298 K) phase of 1 crystallizes in the monoclinic space group P2₁/m. Its asymmetric unit consists of two crystallographically independent 4-aminopyridinium cations (A and B) and two halves of symmetry-independent dichromate anions (A and B). Cations and anions are linked with the aid of several moderate N-H⋯O hydrogen bonds and weak C-H⋯O interactions resulting in a three-dimensional supramolecular network. The crystal structure is further stabilized by extensive p-p stacking interactions between adjacent pyridine rings. A comparison of the structure of the RT phase of 1 and that of the low temperature (LT; 150 K) phase is described.

A new organic-inorganic hybrid material (C₁₃H₂₈N₂)₂[Cr₂O₇][Cr₃O₁₀]×H₂O (1) was synthesized by slow solvent evaporation at room temperature, and its crystal structure was determined by single crystal X-ray diffraction. This compound crystallizes in the monoclinic space group P2₁/c. The asymmetric unit contains two crystallographically independent 1,3-bis(4-piperidinium)propane, (H₂bppp)²⁺ cations (A and B), one trichromate anion, one dichromate anion, and one water molecule. All these entities are interconnected into a complicated two-dimensional hydrogen bonded network via N-H⋯O and O-H⋯O hydrogen bonds. Furthermore, this structure is stabilized by a large number of C-H⋯O interactions, thus establishing a three-dimensional network structure. This compound appears to be the first example of chromates containing both Cr₂O₇ and Cr₃O₁₀ groups.

A new complex [Cu(L¹)(NCS)]SCN, where L¹ = 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.0^7,12)docosane is prepared and characterized by single crystal X-ray crystallographic analysis. The complex crystallizes in the triclinic space group P with two mononuclear formula units in a cell of dimensions a = 7.9681(2), b = 8.8644(2), c = 18.8165(5) Å, α = 76.758(70), β = 78.490(2) and γ = 77.679(2)°. The Cu(II) ion is five-coordinate in an axially elongated square pyramidal environment, with the four amine N atoms at the equatorial positions and the N atom of one thiocyanate at an apical site. The macrocyclic cyclam moiety adopts a stable trans-III configuration. The Cu-N basal plane bond length has a mean value of 2.037(2) Å. The coordinated Cu-NCS bond length is 2.322(3) Å. The N atom of the thiocyanate anion is connected to the macrocyclic ligand of the cation via an NH…N(CS) hydrogen bond. The UV-visible absorption and IR spectral properties are also discussed.

Two new cadmium(II) coordination polymers, {[Cd(L1)(tbta)]×H₂O}_n (1) and [Cd(L2)(tbta)]_n (2) (L1 = 1,4-bis(5,6-dimethylbenzimidazol-1-ylmethyl)benzene, H₂tbta = tetrabromoterephthalic acid and L2 = 1,4-bis(2-methylbenzimidazol-1-ylmethyl)benzene) are obtained under hydrothermal conditions and structurally characterized by single crystal X-ray diffraction methods, IR spectroscopy, TGA and elemental analysis. The L1 and L2 ligands differ by subtle variation of substituents at semi-rigid bis(benzimidazole) bakcbones. Complex 1 features a 3D threefold interpenetrating dia array with a 4-connected 6⁶ topology. Complex 2 displays a 2D {4⁴.6²} sql/Shubnikov tetragonal plane network. Complexes 1 and 2 possess high thermal stabilities and promising fluorescence behavior in the solid state.

A new Mo₂O₃(dpm)₄ compound (I) is synthesized by the interaction of Mo(CO)₆ with 2,2,6,6-tetramethylheptanedione-3,5 (dpm). The structure of complex I determined by the XRD method is as follows: triclinic crystal system, space group P-1, a = 10.1780(7) Å, b = 10.1817(6) Å, c = 13.3255(9) Å, α = 110.562(2)°, β = 102.233(2)°, γ = 93.9041(19)°, V = 1248.17(14) ų. The compound is characterized by IR spectroscopy, mass-spectrometry and thermogravimetric analysis (TGA).

The crystal structure of 1,1-bis(methoxy-NNO-azoxy)-3,3,3-trinitropropane is studied.

A number of physicochemical characteristics of ten 1,2,3,4-tetrahydroquinoline derivatives synthesized for the first time, along with their third order Wiener and Randič indices are calculated by quantum chemical methods. Correlations between the topological indices, physicochemical parameters, and retention factors of the mentioned compounds are obtained for conditions of reversed-phase high performance liquid chromatography on porous graphitized carbon.

Novel Pd(0) nanocomposites using polycaprolactam as a reducing and stabilizing matrix are synthesized. Data on the nanoparticle formation mechanism in a polycaprolactam matrix under the conditions of changing pH of the medium and reagent concentration ratios are obtained. The nanocomposite structure is studied by electron and infrared spectroscopy, X-ray diffraction analysis, atomic force and transmission electron microscopy. The size of metal-containing particles in the composite composition and their size distribution are determined. The obtained nanocomposites can serve as heterogeneous catalysts.

A quantitative topological analysis of supramolecular structures in ethanol solutions with methanol, propanol, water, benzene, and hexane is performed by the MDGT method previously proposed by the authors. The method is based on a combination of molecular dynamics calculations and the graph theory, which enables the recognition and memorization of supramolecular structures observed in each snapshot of the molecular dynamic trajectory, the averaging of data for any number of these snapshots. Thus, the averaged concentrations of associates (dimers, trimers, etc.) are represented and then the concentrations and characteristics of isomers (e.g., chains, branched chains, rings, etc.), bond lengths, angles, etc. are determined in each group of associates.

The reaction between 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8]dodecane (TATD) and 4-nitrophenol (4-NP) under solvent-free conditions results in the formation of a proton transfer (PT) complex, (TATD)⁺(4-NP)^-x4-NP, (3). This is the first crystal structure of a PT complex of TATD, whose structure is stabilized by N⁺-H⋯O and O^-⋯H-O hydrogen bonds. The characterization was performed using FTIR and ¹H NMR spectroscopy, and X-ray crystallography. From X-ray diffraction data collected at 173(2) K, it is concluded that it crystallizes in the monoclinic system (C2/c space group) containing one 4-nitrophenolate anion and one neutral 4-nitrophenol molecule. The stoichiometry of the proton transfer species in DMSO- d ₆ solution is in agreement with the structural data. A combined theoretical and experimental correlation of the structural parameters of free and protonated TATD are in good agreement. The discrepancies in the C-C bond distances between the experimental and calculated results can be attributed to hyper-conjugative interactions and electron delocalization.

A new caffeic acid derivative ((E)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylic acid, HL¹)) is synthesized from caffeic acid, followed by the preparation of a Cu(II) complex, [Cu₂(L¹)₄DMSO₂]x2DMSO. The structure is determined by single crystal X-ray diffraction, and the urease inhibitory activity of the complex is studied. The results show that IC₅₀ of the complex is 0.56 μmol/L, which is superior to positive control acetohydroxamic acid (AHA, IC₅₀ was 10.95 μmol/l), i.e., the complex has strong inhibitory activity towards urease.

Piperidine is one of the basic skeletons in many of pharmacological active compounds derived from natural or synthetic medicaments. Substitution of various groups in the piperidine ring regulates conformational flexibility due to the nature of the substituent on the nitrogen atom. One of the N-substituted piperidine derivatives, PMDPM, phenyl(3-methyl-2,6-diphenylpiperidin-1-yl)methanone, was crystallized and analysed by X-ray crystallography. The crystallographic data are: C₂₃H₂₅NO, M = 355.46, triclinic, space group Pī, a = 8.2543(7), b = 10.5543(8), c = 12.6184(6) Å, α = 77.901(7), β = 71.270(2)°, γ = 70.390(5)°; V = 974.3(1) ų, Z = 2, d_cal = 1.212 Mg/m³, λ(MoK_α) = 0.71073 Å. The core piperidine ring of PMDPM shows a positional disorder and adopts dual conformations as chair and twisted boat. The phenyl rings are oriented axially to the piperidine ring with the dihedral angle of 22.0(1)° between them. The packing is stabilized by C-H⋯O intra molecular interactions including few C-H⋯π and π⋯π weak interactions.

The crystallographic analysis of the tourmaline structure type with the general formula XY₃Z₆(T₆O₁₈)(BO₃)₃V₃W (R3m, Z = 3, a ≈ 16 Å, c ≈ 7.2 Å) shows that tetrahedrally coordinated T (Si, Al, …) cations, octahedrally coordinated Z (Al, Fe, Mg), and Y (Fe, Mg, Mn, …) form a joint cation framework with a sublattice whose geometry is close to F_cub (a_k ≈ 4.40 Å, a_k ≈ 93°) with 40% vacant positions in it. The anion ordering is less regular.

The crystal structures of isostructural fluoride complexes of indium(III) M[InF₄(H₂O)₂] (M = Rb, Cs) crystallizing in the monoclinic system, space group I2/a, are studied. The structures of M[InF₄(H₂O)₂] (M = Rb, Cs) are formed of isolated centrosymmetric complex [InF₄(H₂O)₂]^- anions with the trans -position of coordinated H₂O molecules and Rb⁺, respectively Cs⁺, cations. The In atom in the complex [InF₄(H₂O)₂]^- anion is surrounded by four F atoms and two oxygen atoms of coordinated H₂O molecules, forming the coordination polyhedron as a slightly distorted octahedron. Via a system of hydrogen O-H⋯F bonds the polyhedra of In atoms are arranged in a three-dimensional framework with the cations located in its channels.

The slow diffusion of ethanol vapor into a Na₈[Ta₆O₁₉]x24.5H₂O solution in 30% hydrogen peroxide leads to the formation of colorless Na₃[TaO₈]x14H₂O crystals (1) whose structure and composition are determined by single crystal XRD.

Сrystals of the previously unknown polymorph of potassium tetrafluoroantimonate(III) (β-KSbF₄) are synthesized and their crystal structure is determined (orthorhombic crystal system: a = 8.1631(5) Å, b = 7.8563(5) Å, c = 6.5396(4) Å, V = 419.40(5) ų, Z = 4, d_calc = 3.751 g/cm³, F(000) = 424, space group Pmn2₁). The main structural units of β-KSbF₄ within the first coordination sphere are dimer complex [Sb₂F₈]^2- anions formed of trigonal SbF₄E and tetragonal SbF₅E bipyramids with a common vertex. The previously described α-KSbF₄ polymorph consists of tetrameric [Sb₄F₁₆]^4- complexes formed of SbF₅E bipyramids.