Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex.

An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][Fe(TpivPP)(CO)]·CHCl·3HO () has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(-pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. The iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO group.

The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin.

Psilocin, or 4-HO-DMT (or 3-(2-dimethylaminoethyl)-1H-indol-4-ol), is a psychoactive alkaloid substance from the tryptamine family, isolated from Psilocybe mushrooms. This substance is being studied by various research groups because it has a clear therapeutic effect in certain dosages. In this work, the study of the structure and properties of psilocin was carried using theoretical methods: the effects of polar solvents (acetonitrile, dimethylsulfoxide, water, and tetrahydrofuran) on the structural parameters, spectroscopic properties (Raman, IR, and UV-Vis), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) surface, and nonlinear optical parameters (NLO).

Reductive Fractionation of Flax Shives in Ethanol Medium over RuNi Bimetallic Catalysts.

The reductive catalytic fractionation of flax shives in the presence of bimetallic NiRu catalysts supported on oxidized carbon materials (CM) such as mesoporous Sibunit and carbon mesostructured by KAIST (CMK-3) was studied. The catalysts based on CMK-3 were characterized by a higher surface area (1216 m/g) compared to the ones based on Sibunit (315 m/g). The catalyst supported on CMK-3 (10Ni3RuC400) was characterized by a more uniform distribution of Ni particles, in contrast to the Sibunit-based catalyst (10Ni3RuS450), on the surface of which large agglomerated particles (300-400 nm) were presented.

Fractionation of Aspen Wood to Produce Microcrystalline, Microfibrillated and Nanofibrillated Celluloses, Xylan and Ethanollignin.

A new method for extractive-catalytic fractionation of aspen wood to produce microcrystalline (MCC), microfibrillated (MFC), nanofibrilllated (NFC) celluloses, xylan, and ethanollignin is suggested in order to utilize all of the main components of wood biomass. Xylan is obtained with a yield of 10.2 wt.

Synthesis, characterization and identification of inhibitory activity on the main protease of COVID-19 by molecular docking strategy of (4-oxo-piperidinium ethylene acetal) trioxonitrate.

In this investigation a single crystal of (-xo-iperidinium thylene cetal) trioxoitrate () was synthesized by modifying the mechanism of gradual evaporation at ambient temperature. The operational groupings are found in the complex material in the elaborate substance, according to the infrared spectrum. Single crystal X-ray diffraction suggests, (4OPEAN) with the chemical formula (CHNO)NO belongs to the orthorhombic space group nma and is centrosymmetric in three dimensions with the aforementioned network configurations, a = 11.

Preparation and Characterization of di- and Tricarboxylic Acids-Modified Arabinogalactan Plasticized Composite Films.

To ensure the high quality of water, it is necessary to remove toxic pollutants. At present, purification of water is implemented using various sorbents. The efficient sorption materials are modified polysaccharides.

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of .

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries.

Molecular Structure, Spectral Analysis, Molecular Docking and Physicochemical Studies of 3-Bromo-2-hydroxypyridine Monomer and Dimer as Bromodomain Inhibitors.

In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title compound have been optimized. Molecular electrostatic potential (MEP) was computed using the B3LYP/6-311++G(d,p) level of theory. The time-dependent density functional theory (TD-DFT) approach was used to simulate the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) on the one hand to achieve the frontier orbital gap and on the other hand to calculate the UV-visible spectrum of the compound in gas phase and for different solvents.

Sulfation of Birch Wood Microcrystalline Cellulose with Sulfamic Acid Using Ion-Exchange Resins as Catalysts.

Cellulose sulfates are important biologically active substances with a wide range of useful properties. The development of new methods for the production of cellulose sulfates is an urgent task. In this work, we investigated ion-exchange resins as catalysts for the sulfation of cellulose with sulfamic acid.

Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound.

In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (CHN)(NO), denoted by HTN was presented. Single-crystal X-ray diffraction was used to determine the structural characteristics of this compound after it was made using a slow evaporation method at room temperature. This compound was elaborated and crystallized to the monoclinic system with space group 2/c, and the lattice parameters obtained were: a = 10.

Allelotoxicity and Water Stability of Sod-Podzolic Soil after Growing Wheat on It.

It is well-known that soil allelotoxicity and the water stability of soil structure are determined by the entry of plant residues into the soil, but the relationship of these soil properties has not been investigated. Soil samples from the fields of the Federal Research Center "Nemchinovka" after growing 25 cultivars of spring and winter wheat on plots with sod-podzolic soil are selected in this study. The effect of the soil's allelotoxicity of plot samples on the germination of spring wheat seed of the Liza cultivar is studied by the biotesting method.

Comprehensive Study of the Ammonium Sulfamate-Urea Binary System.

The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate-urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMP, etc.) techniques.

Thrombin and Factor Xa Hydrolysis of Chromogenic Substrates in the Presence of Sulfated Derivatives of Galactomannan and Galactoglucomannan Natural Gels.

Polysaccharides are important structural components of all plant species. Gel-like polysaccharides have found wide application in various fields, including medicine, construction, and the food industry. In the present work, galactomannan and galactoglucomannan gel-like polysaccharides were modified with sulfate groups and their anticoagulant activity was studied.

A Comprehensive Study of N-Butyl-1H-Benzimidazole.

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole.

Composition and Structure of Aspen () Hemicelluloses Obtained by Oxidative Delignification.

In this study, hemicelluloses of aspen wood () were obtained by oxidative delignification in an acetic acid-water-hydrogen peroxide medium at temperatures of 70-100 °C and a process time of 1-4 h. The maximum polysaccharide yield of up to 9.68 wt% was reported.

An Efficient Method of Birch Ethanol Lignin Sulfation with a Sulfaic Acid-Urea Mixture.

For the first time, the process of birch ethanol lignin sulfation with a sulfamic acid-urea mixture in a 1,4-dioxane medium was optimized experimentally and numerically. The high yield of the sulfated ethanol lignin (more than 96%) and containing 7.1 and 7.

An Experimental and Theoretical Study on Essential Oil of : Characterization, Molecular Properties and RDG Analysis.

This study aims to experimentally and theoretically examine the plant , which was determined as a new species and whose essential oil and fatty acid compositions were characterized by GC/GC-MS technique. Linoleic acid (23.1%), α-humulene (19.

Plant Stress and Allelotoxicity of Soils.

Stress exposures during vegetation are known to reduce the yield in crops, but the intensity and duration of stress is rather difficult to determine from the crop loss. Allelotoxins are released from plants into soil on exposure to stress factors. Soil allelotoxicity after vegetation was assumed to provide a diagnostic parameter that characterizes the total stress effect on crops.

Sulfation of Wheat Straw Soda Lignin with Sulfamic Acid over Solid Catalysts.

Soda lignin is a by-product of the soda process for producing cellulose from grassy raw materials. Since a method for the industrial processing of lignin of this type is still lacking, several research teams have been working on solving this problem. We first propose a modification of soda lignin with sulfamic acid over solid catalysts.

Hemocompatibility of Galactomannan and Galactoglucomannan Sulfates in In Vitro Experiments.

We identified compounds that do not independently provoke aggregation of human platelets and do not affect hemolysis of human erythrocytes in vitro: lacking anticoagulant activity sulfated galactoglucomannan (polydispersity 1.43; degree of sulfation 0.66) in concentrations ≤0.

[Results of percutaneous nephrolithotomy using two accesses in the treatment of patients with staghorn stones].

Introduction: In order to improve clinical efficiency and reduce the risk of postoperative complications in patients with staghorn stones, we compared the results of original technique of biportal percutaneous nephrolithotomy (PCNL) with the standard PCNL.

Materials And Methods: The total of 221 patients with staghorn stones of K3-K4 was included in the study. The biportal PCNL was used in 109 patients, while the control group consisted of 112 patients.

Molecular Characteristics and Antioxidant Activity of Spruce () Hemicelluloses Isolated by Catalytic Oxidative Delignification.

Spruce () wood hemicelluloses have been obtained by the noncatalytic and catalytic oxidative delignification in the acetic acid-water-hydrogen peroxide medium in a processing time of 3-4 h and temperatures of 90-100 °C. In the catalytic process, the HSO, MnSO, TiO, and (NH)MoO catalysts have been used. A polysaccharide yield of up to 11.

Food Xanthan Polysaccharide Sulfation Process with Sulfamic Acid.

Xanthan is an important polysaccharide with many beneficial properties. Sulfated xanthan derivatives have anticoagulant and antithrombotic activity. This work proposes a new method for the synthesis of xanthan sulfates using sulfamic acid.