INTERRELATION OF BIOLOGICAL ACTIVITY AND CALCULATED PARAMETERS OF NITRILSILANES AND NITRILSILOXANES

Abstract

The processes of oil production, transport, refining are time-bound, which is fraught with sludge and storage, which is the cause of microbiological corrosion. The geometric, electronic and energy parameters of previously synthesized organosilicon nitriles and the manifestation of their antimicrobial activity are studied, and some regularities of their physicochemical properties are established. It was found that heteroatomic compounds containing silicon atoms in their composition have a high and effective fungicidal activity, inhibiting the growth of fungi and plants, as well as minimal toxicity. It has been established that the effect of the studied compounds can last up to several weeks, in contrast to the currently used drugs of biological action during the storage and transportation of petroleum oils. The results of the physicochemical parameters of a number of nitrilesilanes and nitrilesiloxanes calculated by the DFT method with the B3LYP/6-31G(d,p) functional are presented. The studied compounds are highly reactive, and in this work the biological activities of a number of organosilicon nitriles have been experimentally established. Based on the calculated and experimental data obtained, the relationship between the energies of the boundary molecular orbitals (depending on the electronic structure) and the antimicrobial properties of the presented nitrile silanes and nitrile siloxanes were established. It has been shown that a number of studied organosilicon compounds, especially nitrile siloxanes, are superior in bactericidal activity to the biocide sodium pentachlorophenolate. When compiling a 3D function graph, the average deviation of the results of mathematical calculations from the results of a biological experiment was a maximum of 23%. It has been established that the most effective of the given compounds of a number of organosilicon nitrile silanes and nitrile siloxanes can be widely used in industry and can be recommended as biocidal additives for lubricating oils and other lubricating and cutting fluids and materials.