Evaluation On The Structure-Activity Relationship Of Copper Sulfide Collectors By DFT Investigation

The molecular structures of isobutyl xanthate (IBX), diisobutyl dithiophosphate (DIBDTP), O-isobutyl-N-ethyl thionocarbamate (IBETC), O-isobutyl-N-ethylcarbonyl thionocarbamate (IBECTC) and O-isobutyl-N-ethylcarbonyl thiourea (IBECTU) were fully optimized using density functional theory (DFT) at the B3LYP/6-31+G(d,p) level with the integral equation formalism for the polarizable continuum model (IEF-PCM) in the aqueous phases. The effects of the polar groups in these thiol molecules on their collecting performances were determined by the energies and compositions of frontier molecular orbitals and the atomic charge values. Our results indicate that the sulfur atom(s) in IBX, DIBDTP, IBETC, IBECTC, or IBECTU molecule is the centre of reactivity. And the collecting abilities of these reagents for copper sulfide minerals follow the order as: IBX > IBECTU ? DIBDTP ? IBECTC > IBETC, and the order of their selectivities against pyrite is suggested as: IBX < DIBDTP < IBETC < IBECTU < IBECTC. The theoretical analysis provides an insight into the collecting powers of these collectors, and offers an atomic scale approach to understand the experimental data available in the literature. Keywords:xanthate; dithiophosphinate; thionocarbamate; thiourea; density functional theory; structure-activity relationship; copper sulfide mineral