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.

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 V Muratov1, Yu V Berestneva2, S Yu Zinchenko1, D I Matveyeva1, V Yu Popov1, A A Voitash1, Elena Vladimirovna Raksha2* and Alexander Borisovich Eresko1* 1 Department of the Biologically Active Compounds Chemistry, L.M. Litvinenko Institute of Physical Organic and Coal Chemistry R. Luxemburg str. 70, Donetsk, 283114, Ukraine 2 Supramolecular Chemistry Depertment, L.M. Litvinenko Institute of Physical Organic and Coal Chemistry R. Luxemburg str. 70, Donetsk, 283114, Ukraine

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.