Institute of Comprehensive Exploitation of Mineral Resources of Russian Academy of Sciences, Moscow, Russia:

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

The tens of millions of organic compounds of various chemical structure have been synthesized by date. The tens of thousands of substances find the practical application on the basis of these compounds. Each compound has its characteristic physical and chemical properties. That's why, it is very important to set a task of finding of quantitative correlation dependences between the structure and properties of chemical compounds. Finding of such dependences makes it possible not only to choose the most useful compound from the existing compounds for the provision of the considerable property, but also to define the directions of synthesis of new compounds. This article considers a new group of reagents on the basis of phosphorous (III). There were created the molecular models for (C₂H₅)₂PCS₂H, (C₂H₅)₂PCOSH, (C₂H₅)₂PCSOH. The physical and chemical parameters were defined for the compounds by the molecular modeling with application of the “ChemOffice Combridge Soft” and “MOPAC 2012” programs. The energy of the HOMO (highest occupied molecular orbital) and interval between the collector and atom of mineral were defined for the complexes of clusters of minerals and collectors. For the purpose of definition of flotation ability, there was proposed a forecast of estimation of activity of collector (interaction of collector with a cluster of mineral), as the difference between the total energy of complex (E_comp) and the sum of the cluster energy (E_cl) and collector energy (E_c). On the basis of the results of computer modeling, there was made a conclusion about the fact that the phosphorous (III)-based compounds are noteworthy. The reagent (C₂H₅)₂PCS₂H is prospective for the flotation of ores, which contain the platinum minerals (stumpflite, rustenburgite, moncheite), as well as for the palladium minerals (majakite). This reagent is also useful for the flotation of bismuthine, covellite and dzhezkazganite.

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