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Flotation reagents are used in coal flotation to obtain coal concentrates. The aim of this study was to investigate the flotation activity of heteropolar organic compounds, in particular the quantity of extracting combustible mass. The heats of compounds formation and thermodynamic parameters of the compounds were calculated with quantum-chemical modelling. The ratios of the heat of compounds formation (kcal/mol) to its molar consumption (mol/ton of coal) were used to evaluate their flotation activity. Experimental data confirmed an accurate evaluation of flotation activity by means of calculating the energy values of intermolecular hydrogen bonds in the complex between the compounds and active sites of the coal surface. This indicates that the performance of coal flotation is enhanced with the increasing of hydrogen bond energy of intermolecular complexes between 2-methyl-1,3-dioxa-2-silacyclohexane with coal’s organic mass compared with the complexes of 2-methyl-1,3-dioxane.

coal’s organic matter (COM), the thermodynamic parameter, molecular electrostatic potential (MEP), the intermolecular complex, the electron density, the energy of the hydrogen bond, leaching of combustible mass into the concentrate.