Research Institute of Comprehensive Exploitation of Mineral Resources of Russian Academy of Sciences

P. M. Solozhenkin, Chief Scientist, e-mail: solozhenkin@mail.ru

M. M. Shemyakin and Yu. A. Ovchinnikov Institute of Bioorganic Chemistry of Russian Academy of Sciences

O. I. Solozhenkin, Master

At studying flotations methods of enrichment of ores it is important to make stereochemical representations about molecules flotation of the reagents. There is a close interrelation between a spatial structure of molecules and chemical activity of compounds. The productive form of process of researches is use computer technologies and chemical programs. Modern ways of construction of volumetric models are realized in program ChemBio 3D specialized complex ChemOffice. The perspective design flotation of the reagents represents the approach based on change of a structure of a known functional grouping by introduction in her of various atoms and assistants, that, undoubtedly, expands opportunities of search of new reagents. Are submitted molecular model O-isopropyl-N-ethylthionocarbamate (Z-200), propyl-N-ethylthionocarbamate (ETK), propyl-N-phenylthionocarbamate has spent: ball stick, spatially filled, models thionocarbamates, designed by expanded method Chuckle in program ChemBio3D Ultra12.0. Radicals are investigated thionocarbamates, containing compounds with atoms of nitrogen electroacceptor and electrodonor a radical and thionocarbamate, containing compounds with atoms of oxygen. The basic computer parameters thionocarbamates, containing compound with atoms of nitrogen various radicals were designed. Distribution of charges to separate important atoms thionocarbamates is determined. By method of nuclear magnetic resonance (NMR) on nucleus of protons and carbon-13, various thionocarbamates are investigated, chemical shifts such as electronic adaptation and constant of back-spin interaction are determined. On the basis of computer design virtual synthesis of new reagents of type thionocarbamates for which molecular models are constructed was carried out, energy is designed general steroidal and are determined energy orbitals. The received results are necessary for purposeful synthesis of compounds with beforehand known technological properties what to allow to increase complex uses of sulfide ores.

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