Geometrical optimization of xanthate collectors with copper ions and their response to flotation

Quantum chemical calculations have been employed to understand the nature of interaction between xanthate and Cu—as part of an ore and Cu—as part of a slag. A semi-empirical parameterized model, (PM3) is used to study ethyl xanthate, propyl xanthate, iso-propyl xanthate, iso-butyl xanthate and amyl xanthate. The total interaction energy, E, is interpreted in terms of the highest occupied molecular orbital (HOMO) energy of the individual collectors with copper ions. The electron density map along with the change in heat of formation, binding energy and dipole-moment, indicate that amyl-xanthate binds to surface of copper ions strongly in comparison to other xanthates. The numerical results obtained with potassium amyl xanthate also support the experimental data on recovery of copper values from a copper ore by flotation.

The interactions between xanthate molecules and copper ion using quantum chemical calculations have been studied. The total interaction energy, electron density distribution, heat of formation, binding energy and dipole-moment have been evaluated. The electron density distribution pattern indicates that amyl xanthate binds to the surface of copper ions strongly in comparison to other xanthates. Flotation studies on copper ore and slag support the numerical results. Figure optionsDownload as PowerPoint slideResearch highlights
► A semi-empirical model is used to study the xanthate-metal ion interaction.
► The calculation revealed a preferential binding of amyl-xanthate to copper ion.
► Flotation studies on copper ore and slag support the numerical results.