The structure and 1H NMR chemical shifts of a new structural analogue of endogenous thyronamines, 4-[4-(2-aminoethoxy)benzyl]aniline, have been simulated in the framework of the density functional theory. The molecular geometry of the title compound has been optimized at the B3LYP level of theory using 6-31G(d,p), 6-31+G(d,p), and 6-311G(d,p) basis sets both for the isolated molecule and including solvent effect. The 1H NMR chemical shifts of 4-[4-(2-aminoethoxy)benzyl]aniline have been estimated on the basis of magnetic shielding constants calculated by the GIAO method. In the calculations of both optimal molecular geometry and magnetic shielding constants, nonspecific solvation with dimethyl sulfoxide and methanol was considered in terms of the polarizable continuum model (IEFPCM). Linear correlations have been found between the theoretical and experimental chemical shifts of 4-[4-(2-aminoethoxy)benzyl]aniline in methanol-d4 and DMSO-d6.

Thermally expanded graphite (TEG) is a vermicular-structured carbon material that can be prepared by heating expandable graphite compounds. Liquid phase exfoliation of TEG obtained from graphite nitrate cointercalation compounds (GNCCs) with organic substances allows obtaining dispersions of carbon nanoparticles, namely few-layer graphenes as well as small graphene structural fragments. This paper presents the results of complex investigations of structural features of triple GNCCs with acetic acid, formic acid, ethyl acetate and acetonitrile as well as TEGs on their base. X-Ray powder diffraction and scanning electron microscopy were used for studied GNCCs and TEGs characterization. GNCCs were used as a source for thermally expanded graphite which can be considered as perspective precursor for graphene and related structures. Morphology of the carbon nanoparticles formed from corresponded TEGs by liquid phase exfoliation in tert-butanol assisted with sonication is discussed. The most promising results were observed for the TEG sample obtained from a triple GNCC with acetic acid and acetonitrile.

This paper presents the results of complex investigations of structural and physicochemical properties of thermally expanded graphite (TEG) based on graphite nitrateGraphite Nitrate (GN), cointercalated with formic and acetic acids. Consideration was given to possibility of obtaining of graphene nanoparticlesNanoparticles (NPs) by liquid phase exfoliationLiquid phase exfoliation of the TEG. AdsorptionAdsorption properties of the TEG for bioactive compounds such as 1,10-phenanthrolinePhenanthroline (Phen) and benzofuro[2,3-d][1,2]diazepinesBenzofuro[2,3-d][1,2]diazepines (BFDs) were estimated.

Heterocyclization of ethyl 2-acetyl(aroyl)-5-methylthieno[2,3- b ]thiophene-3-acetates with hydrazine hydrate has been studied. A dependence of the reaction direaction on the nature of the substituent in the acyl fragment was established. The heterocyclization of ethyl 2-aroyl-5-methylthieno[2,3- b ]thiophene-3-acetates leads to derivatives of thieno[3',2':4,5]thieno[2,3- d ][1,2]diazepin-5-ones. The cyclization of ethyl 2-acetyl-5-methylthieno[2,3- b ]thiophene-3-acetate with hydrazine hydrate forms a six-membered ring, viz. 2-aminothieno[3',2':4,5]thieno[2,3- c ]pyridin-5(6 H )-one.

A new synthetic approach to fused azepines was demonstrated on an example of the synthesis of 2-methyl-2,3,4,5-tetrahydro-1H-[1]benzothieno[2,3-c]azepine. The key stage of the synthesis is the formation of the azepine ring under the Eschweiler–Clark reaction conditions. The Gibbs energy of activation for the inversion of the azepine ring was determined by dynamic 1H NMR spectroscopy. Molecular modeling of the structure and estimation of the 1H and 13C NMR chemical shifts were performed for 2-methyl-2,3,4,5-tetrahydro-1H-[1]-benzothieno[2,3-c]azepine. The magnetic shielding tensors were calculated by the standard GIAO method using the B3LYP/6-31G(d,p)-optimized molecular geometry parameters. The solvent effect was taken into account in the PCM approximation. The calculated 1H and 13C NMR chemical shifts of 2-methyl-2,3,4,5-tetrahydro-1H-[1]-benzothieno[2,3-c]azepine are in good agreement with the experimental values observed in the spectra of its DMSO-d6 solution.

A number of new 1-substituted 5,10-dihydro[1,2]diazepino[4,5-b]indole-4(3H)-ones were synthesized, and their structural modification was performed to obtain previously unknown amino and fused triazolo derivatives.

A comprehensive study of new [1,2]diazepino [4,5-b]indole derivatives molecular geometry as well as their NMR 1 H spectra by DFT method was performed.GIAOcalculated NMR 1 H chemical shifts as obtained at B3LYP/6-31G (d,p)/PCM computational level are reported for the 1,2-diazepine compounds.

Терморасширенный графит (ТРГ) с улучшенными сорбционными свойствами получен путем термической обработки продукта соинтеркалирования нитрата графита с этилформиатом и уксусной кислотой. Морфология поверхности продукта соинтеркалирования и ТРГ исследована методом сканирующей электронной микроскопии. Показано, что полученный ТРГ является перспективным сорбентом для удаления экотоксикантов из сточных вод и природных водоемов. Исследована сорбционная способность ТРГ при сорбции нефти и нефтепродуктов из водной среды. Показана возможность применения ТРГ в качестве сорбента палладиевых катализаторов из стоков гомогенных продуктов реакции Сузуки. Thermally expanded graphite (TEG) with improved sorption properties was obtained by heat treatment of the product of co-intercalation of graphite nitrate with ethyl formate and acetic acid. The surface morphology of the co-intercalation product and TEG was studied by scanning electron microscopy. The obtained TEG was found to be an effective sorbent for removing environmentally toxic compounds from wastewater and natural water bodies. The TEG sorption capacity relating to sorption of oil and oil products from aqueous media was investigated. The TEG applicability as a sorbent for recovery of Pd-catalysts from effluents of homogeneous Suzuki cross-coupling reaction was demonstrated.

A new strategy has been proposed for the synthesis of 5 H -[1]benzofuro[2,3- d ][1,2]diazepines containing two aryl substituents in the diazepine fragment. The key stage of the synthesis is intramolecular cyclization of the corresponding hydrazides under the Bischler–Napieralski reaction conditions.

1-Aryl-substituted tetrahydrothieno[3,2-с]pyridines easily undergo domino reactions with activated alkynes, giving good yields of the corresponding tetrahydrothieno[2,3-d]azocines. The reactions of 1-methyl-substituted tetrahydrothieno[3,2-с]pyridine were more complicated.

Acylation of 5-(benzothiophen-3-yl)pyrimidine-2,4,6(1H,3H,5H)-trione using acetic and propionic anhydride in the presence of 70% perchloric acid gave the 6-methyl(ethyl)-1,3-dioxo-1,2,3,4-tetra-hydro[1]benzothieno[3',2':4,5]pyrano[2,3-d]pyrimidin-5-ium perchlorates. Hydrolysis of the pyrano[2,3-d]pyrimidin-5-ium salts in aqueous alcohol solution gave 5-(2-acylbenzothiophen-3-yl)-pyrimidine-2,4,6(1H,3H,5H)-triones. Cyclocondensation of the latter with aromatic amine hydrochlorides produced 6-R-5-aryl-1,3-dioxo-1,2,3,4-tetrahydro[1]benzothieno[3',2':4,5]pyrido[2,3-d]-pyrimidin-5-ium chlorides. 6-R-5-Aryl-5,6-dihydro[1]benzothieno[3',2':4,5]pyrido[2,3-d]pyrimidine-1,3(2H,4H)-diones were synthesized by reduction of the pyrimidinium chlorides using sodium borohydride.

New 1-R-2-methyl-1,2,3,4-tetrahydrobenzothieno[2,3-c]pyridine derivatives have been obtained by cyclization of 2-(1-benzothiophen-3-yl)ethylamines with aromatic and heteroaromatic aldehydes in the presence of triisopropylchlorosilane.

A study was carried out on the domino transformations of tetrahydrobenzofuro[2,3-c]pyridines and tetrahydrobenzofuro[3,2-c]pyridines by the action of activated alkynes in methanol and acetonitrile. This reaction is a new method for the synthesis of spiro[benzofuropyridines] showing acetylcholinesterase inhibition activity.

A series of previously unknown 2-([1]benzothieno[2,3-c]pyridin-1-yl)benzoic acids and 8,13b-dihydro-[1]benzothieno[2',3':3,4]pyrido[2,1-a]isoindol-5(7 H)-ones has been synthesized using domino reactions, taking place at the cyclization of 2-[3-oxo-4-(phenylsulfanyl)butyl]-1,3-isoindolinediones in polyphosphoric acid.

Novel 1-R-3,4-dihydro-5H-benzothieno[2,3-d][1,2]diazepin-4-ones have been prepared by the cyclization of 2-acyl(aroyl)benzo[b]thiophene-3-acetic acids or 1-R-benzothieno[2,3-c]pyr-3-ones with hydrazine hydrate.

A series of new 3-substituted 6-(4-chlorophenyl)-9-methyl-12H-[1]benzofuro[3,2-e][1,2,4]triazolo[4,3-b][1,2]diazepines was synthesized from the corresponding bicyclic 1-(4-chlorophenyl)-3,5-dihydro-8-methyl-4H-[1]benzofuro[2,3-d][1,2]diazepin-4-one. The synthesis strategy makes use of silylation–amination as the key step, allowing a wide range of derivatives to be prepared.