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Article
Cadmium(II) Complexes with Redox-Active Indophenol Ligands: Synthesis and Structures
The Сd(II) complexes with redox amphoteric 2,6-di-(tert-butyl)-4-((2-hydroxyphenyl)imino)cyclohexa-2,5-dienone ligands L1 and L2 (adducts I, II, and III) are synthesized. The structures of coordinated complexes I
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Article
Quantum Chemical Study of Polycyclic Hydrosilicons with Radical Groups
Heterospin compounds based on stable radical-containing triangular polycyclic hydrosilicons are simulated using the density functional theory (DFT B3LYP/6-311++G(d,p)). It is shown that the nature and strength of...
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Article
Evaluation of the Dependence of the Polyphenolic Composition and Acetylcholinesterase Inhibiting Activity of Extracts from Sophora japonica Flower Buds on the Extraction Method
Extraction from sophora (Sophora japonica) flower buds (SBs) was performed using subcritical water (SCW) at temperatures in the range 120–220°C and by the conventional water–ethanol method. Evaluation of the poly...
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Article
Chromogenic and Fluorescent Properties of 2-(2-Carboethoxy-3,4-Dichloro-6-Hydroxyphenyl)Benzoxazole
2-(2-Carboethoxy-3,4-dichloro-6-hydroxyphenyl)benzoxazole exhibits a number of chromogenic properties including solvatochromism and photochromism. Solvatochromic properties are due to the existence of keto–eno...
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Article
Nonclassical tetracoordinate carbon in exohedral complexes of hexaprismanes X12H12Cn (X = C, Si, Ge; n = 1–3)
The DFT B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) calculations predict the stability of exohedral complexes of hexaprismanes X12H12Cn (X = C, Si, Ge; n = 1–3) containing nonclassical carbon atoms located at th...
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Article
Synthesis and study of new photochromic halogen-substituted spiropyrans of the indoline series
New indoline spiropyrans containing chlorine and bromine atoms in position 5 of the indoline moiety of the molecule as a substituent were synthesized and studied. The structures of the synthesized compounds we...
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Article
Zinc(II) Chelate Complexes with Redox-Active o-Indophenols: Synthesis and Structure
Zinc(II) complexes 2, 3, and 5 with redox-amphoteric o-indophenol ligands were prepared. The molecular structures of tetracoordinate complex 2 and hexacoordinate complex 3 were determined by single-crystal X-ray ...
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Article
Circumambulatory Migrations of Arylazo Groups in Pentakis(methoxycarbonyl)- and Pentamethylcyclopentadienes
According to CAM–B3LYP/6-311++G(d,p) quantum chemical calculations, intramolecular migration of the arylazo group in pentamethyl 5-(aryldiazenyl)cyclopentadiene-1,2,3,4,5-pentacarboxylates follows a ...
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Article
Reaction of 4,6-Di-tert-butyl-3-nitrocyclohexa-3,5-diene-1,2-dione with Secondary Amines
The reaction of 4,6-di-tert-butyl-3-nitrocyclohexa-3,5-diene-1,2-dione with secondary amines (piperidine, morpholine, 1-methylpiperazine) in isopropanol involves Michael addition and ANRORC and forms a mixture of...
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Article
Molecular Switches of the LD-CISSS Type Based on Ni(II) Azomethine Bis-Chelate Complexes. Quantum Chemical Modeling
(DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis-chelates with photoactive moieties (imidazole and benzimidazole derivatives of azo compounds, azomethines, and stilbenes) exhib...
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Article
Quantum-Chemical Study of the Structure of Amidinyltetramethoxycarbonylcyclopentadiene and Its Hg(II) and Tl(I) Complexes
It has been shown by DFT CAM-B3LYP/6-311++G(d,p) and CAM-B3LYP/6-311++G(d,p)/SDD calculations that the polydentate amidinyltetramethoxycarbonylcyclopentadienyl ligand and its Hg(II) and Tl(I) complexes are mos...
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Article
Condensation of formyl-substituted indoline spiropyrans with 3H-indolium salts: specific features
A condensation reaction between formyl-containing spiropyrans and iodides of 1,2,3,3-tetramethyl-3H-indolium derivatives was studied. The reaction results in a mixture of products with a strong predominance of on...
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Article
Heteropentacyclic quinoxalino[2,3-b]phenoxazines: the synthesis, optoelectronic, and electrochemical properties
A series of new derivatives comprising heteropentacyclic 12H-quinoxalino[2,3-b]-phenoxazine (QOPO) system and functionalized with arylamide anchoring groups was synthesized. Their photostability as well as the sp...
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Article
Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties
The crystalline form of sodium-doped hexagonal borophene (B2Na2) has been studied using DFT calculations. The calculations predict the dynamic stability of B2Na2 whose structure is a flat honeycomb boron sheet sa...
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Article
Antioxidant Properties and Effects of Aporphine Alkaloids and Their Phenanthrene Seco-Isomers on Acetylcholinesterase Activity
Model phenanthrene seco-alkaloids (seco-glaucine and seco-boldine) obtained in the medium of subcritical water (SBW) from plant aporphine alkaloids have been studied for the first time as antioxidants and inhi...
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Article
Evaluation of the Polyphenol Composition and Acetylcholinesterase Inhibitory Activity of Ginkgo Biloba Leaf Extracts Produced in Subcritical Water
Ginkgo biloba (GB) leaf extracts are obtained in subcritical water (SBW) in the temperature range 100–200°C and studied for the first time in order to evaluate their potential in the prevention and treatment o...
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Article
Competition of Thermodynamic and Kinetic Factors during the Formation of Stereoisomers of the Bis(chelate) Ni(II) Complexes Based on (N,O(S,Se))-Bidentate Azomethines: A Quantum Chemical Study
The molecular structures and relative energies of trans- and cis-isomers of low-spin bis(chelate) Ni(II) complexes based on (N,O(S,Se))-bidentate azomethines are calculated by the density functional theory. The m...
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Article
Luminescence Spectral Properties of 2-[2-Methyl(Acetyl, Tosyl)oxyphenyl]-5-(3,4,5-trimethoxy-phenyl)-1,3,4-oxadiazoles
Cyclodehydration of N′-aroylbenzohydrazides in thionyl chloride gave 2-(2-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole and its 2-(2-methoxyphenyl) analog. Acetylation and tosylation of 2-(2-hydroxyp...
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Article
Structure elucidation of pentakis(methoxycarbonyl)- and amidinyltetrakis(methoxycarbonyl)cyclopentadienyl complexes of gold(I) by quantum chemistry methods
Density functional CAM-B3LYP/6-311++G(d,p)/SDD quantum chemical calculations of a gold(I) complex with the pentakis(methoxycarbonyl)cyclopentadienyl ligand Ph3PAu[C5(CO2Me)5] and gold(I) complexes with polydentat...
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Article
Synthesis and study of interconversions of new indoline spiropyrans based on 4-hydroxy-3,5-diformylbenzoic acid
The synthesis of new indoline spiropyran by the cyclocondensation in methanol revealed that the free aldehyde group of the target spiropyran is easily converted into the dimethyl acetal moiety without the addi...
