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Vol 94, No 10 (2024)
Articles
In memory of Boris Iosifovich Ionin
1012-1013
Effective synthesis of 3,5-bis(sulfanylmethyl)-1,4-oxaselenanes
Abstract
Methods for the synthesis of 3,5-bis(organylsulfanylmethyl)-1,4-oxaselenanes based on diallyl ether, selenium dibromide and thiocarbamide using a bis-isothiouronium derivative as a source of the corresponding dithiolate anions, which were involved into a nucleophilic addition reaction to acrylates and substitution with various alkyl halides. As a result, methods for obtaining dialkyl derivatives in 90–98% yields and the products of addition of dithiolate anions to acrylates in 74–91% yields were developed.
1014-1020
Synthesis of 2-alkyl-1,2,4-triazolo[3,4-a]isoquinolin-2-ium bromides and hexafluorophosphates
Abstract
Alkylation of 1,2,4-triazolo[3,4-a]isoquinolines with 1-bromoalkanes was carried out under microwave synthesis conditions; the resulting 2-alkyl-1,2,4-triazolo[3,4-a]isoquinolin-2-ium bromides were converted into hexafluorophosphates and characterized by high-resolution mass spectrometry, 1H, 13C NMR spectroscopy and X-ray diffraction analysis.
1021-1031
Competing mechanisms for the formation of chemical nuclear polarization effects during photolysis of 1-(4-methylphenyl)-3-phenylpropane-2-thione in different solvents
Abstract
According to the Kloss–Kaptein–Oosterhoff model of radical pairs, the formation of chemical nuclear polarization occurs at the stage of recombination of radicals during singlet-triplet transitions S–T0 in radical pairs or according to the triplet mechanism during electron-nuclear cross-relaxation transitions. In this work, the competition between the formation of the nuclear polarization mechanism during the photolysis of CH3C6H4CH2CSCH2Ph thione in various solvents was experimentally proven.
1032-1042
Localization of formation reactions of protective heteropolynuclear complexes in the depth of oxide-hydroxide passivating films on the surface of mild steel
Abstract
The laws of the formation of passivating films on the surface of mild steel in a borate buffer environment (pH = 7.4) containing additives of corrosion inhibitors nitrilotris(methylenephosphonato)zinc tridecahydrate Na4[Zn{N(CH2PO3)]·13H2O and nitrilotris(methylenephosphonatoaqua)cadmium heptahydrate Na4[Cd(H2O){N(CH2(PO3)3}]·7H2O have been investigated by X-ray photoelectron spectroscopy with layer-by-layer etching with Ar+ ions. The composition and structure of films, localization features of the processes of interaction of inhibitor ions with iron ions, related processes and products of these interactions in the depth of the films were established. The protective properties of passivating films and the anticorrosive properties of inhibitors have been studied using a potentiodynamic method.
1043-1057
Investigation of strategies for the interclass prediction of the activity of bipharmacophore butyrylcholinesterase inhibitors based on QSAR modeling
Abstract
Three schemes of interclass prediction of the activity of a number of bipharmacophoric butyrylcholinesterase inhibitors were studied using QSAR modeling. Using machine learning methods (multiple linear regression, random forest, support vector machine and Gaussian process), QSAR models with satisfactory statistical characteristics were constructed. Based on them, rational and random interclass prediction schemes were studied. It was found that these schemes complement each other and their relative efficiency was assessed.
1058-1068