Institute of Problems of Comprehensive Exploration of Subsoils of Russian Academy of Sciences, Moscow, Russia:

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

The article is devoted to the study of compounds, based on phosphorus (III), where hydrocarbonic circuit consists of oxygen atoms. Molecular models for (С₂H₅О)₂PCS₂Н, (C₂H₅О)₂PCOSН and (C₂H₅О)₂PCSOН were created. A range of physical and chemical parameters was defined for the compounds by molecular modeling, using ChemBioDraw Ultra 12.0, ChemBio3D Ultra 12.0 and MOPAC 2012 programs. Distance between collector and atom of mineral, characterizing mineral flotation, was defined for the complexes of clusters of minerals and collectors. There was established, that growth of total energy is in the following sequence: (RO)₂PCOSН > (RO)₂PCS₂Н > (RO)₂PCSOН. Physical and chemical results were received using РМ method by the 7-th program of МОРАС 2012. Increase of heat of formation from (RO)₂PCS₂Н to (RO)₂PCOSН, was observed together with increase of dipole, charge on Н and sum of charges on sulfur. The charge on atom Р in phosphorus (III)-based compounds is negative and varies from –0.0440 to P –0.0529 in comparison with positive size P 0.1449 for (RO)₂PS₂Н, which specifies a various degree of electrons delocalization. The forecasts of efficiency of collector activity were established for platinum clusters of platinum group elements: –2,3798 eV for stumpflite (Pt2Sb₂) with application of butyl xanthate acid; –42,9255 eV at (C₂H₅O)₂PCS₂H; –2,7458 eV for rustenburgite (Pt₆Sn₂) with application of butyl xanthate acid; –4,0878 eV at (C₂H₅O)₂PCS₂H; and –6,2075 eV for monchite (PtTe₂) with application of (C₂H₅O)₂PCS₂H. The forecast of efficiency of collector activity for tulaminite (FePt₂Cu) with application of (C₂H₅O)₂PCS₂H is –10,5206 eV. Palladium clusters of platinum group elements have the following forecasts of efficiency of collector activity: –4,1816 eV for maiakite Pd₂Ni₂As₂ with application of butyl xanthate aside; –4,9242 at (C₂H₅O)₂PCS₂H; –3,334 eV at diisobuthyldithiophosphine acid. At the same time, forecasts of efficiency of collector activity are –7,7282 eV for laurite RuS2 with (C₂H₅O)₂PCS₂H; and –5,4986 eV for erlikminite OsS₂ at (C₂H₅O)₂PCS₂H. The reagent (C₂H₅O)₂PCS₂H is prospective for flotation of ores, containing platinum minerals (stumpflite, rustenburgite, monchite, tulaminite), and for palladium minerals (maiakite, laurite and erlikminite).

1. Solozhenkin P. M. Tsvetnye Metally = Non-ferrous metals. 2013. No. 7. pp. 34–39.
2. Solozhenkin P. M. Sozdanie i prognozirovanie svoystv effektivnykh, malotoksichnykh flotatsionnykh reagentov na osnove kvantovo-mekhanicheskikh predstavleniy s tselyu kompleksnogo izvlecheniya tsvetnykh i blagorodnykh metallov. Nauchnye i tekhnicheskie aspekty okhrany okruzhayushchey sredy. Obzornaya informatsiya (Creation and forecasting of properties of efficient, low-toxic flotation reagents on the basis of quantum-mechanical experiments for the purpose of complex extraction of non-ferrous and noble metals. Scientific and technical aspects of environmental protection. Review information). All-Russian Institute of Scientific and Technical Information of Russian Academy of Sciences. Moscow, 2013. No. 1. 123 p.
3. Solozhenkin P. M., Solozhenkin O. I. Tsvetnye Metally = Nonferrous metals. 2010. No. 7. pp. 11–14.
4. Solozhenkin P. M., Solozhenkin O. I. Obogashchenie Rud = Mineral processing. 2010. No. 4. pp. 31–34.
5. Solozhenkin P. M., Solozhenkin O. I. Quantum-chemical representations of structure phosphorous of acids and forecasting of their technological properties at flotation of ores: computer modeling flotation reagents. Proceedings of XIV Balkan Mineral Processing Congress, Tuzla, 14–16 Joni 2011. Under the editorship of Suncica Masic. 2011. Vol. II. pp. 570–578.
6. Solozhenkin P. M., Solozhenkin O. I., Krausz S. Рrediction of efficiency of flotation collectors based on quatum chemical computations. Books of Abstracts XXVI International Mineral Processing Congress — IMPC-2012. New Delhi, India, September 24–28, 2012. Vol. 2. p. 638.
7. Solozhenkin P. M. Sozdanie prototipov sulfidnykh mineralov i vzaimodeystvie ikh s reagentami v protsesse flotatsii i vyshchelachivaniya rud kvantovo-mekhanicheskim metodom (Creation of prototypes of sulfide minerals and their interconnection with reagents in the process of flotation and leaching of ores by quantuum-mechanic method). Trudy mezhdunarodnogo nauchnogo simpoziuma “Nedelya gornyaka 2013” : sbornik statey. Otdelnyy vypusk 1 gorno-informatsionnogo analiticheskogo byulletenya (nauchno-tekhnicheskogo zhurnala) (Proceedings of international scientific symposium “Miner's week 2013” : collection of articles. Fascicle of the 1 mining informational and analytical bulletin (scientific and technical journal)). Moscow : Gornaya kniga, 2013. pp. 397–424.
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12. Molecular modeling for the design of novel performance chemicals and materials. Under the editorship of Beena Rai. Published : March, 2012.
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