简介：Usingdensityfunctionalmethods,somepropertieswerestudiedsuchastheenergiesandcompositionsoffrontiermolecularorbitalsandtheatomiccharges,whicharerelatedtothereactivebehaviorofthioureascontainingdifferentN-substituentgroupings.ThecalculationresultsindicatethattheN-substituentgroupingshavesignificanteffectontheflotationperformanceofthioureacollectors.Theorderofelectron-donatingabilityisN-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea(PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea(PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),andtheorderoffeedback-electron-acceptingabilityisPBZOYTU>PACTU>PECTU>>PALTU>PETU>PBZYTU.ThisimpliesthatPBZOYTU,PACTUorPECTUcanreactwithcopperatomshaving(t2g)6(eg)3Cu(II)ort6e4Cu(I)configurationonthesurfacesofcoppersulfidemineralsthroughnormalcovalentbondandbackdonationcovalentbond,andexhibitexcellentlycollectingperformanceforcoppersulfideminerals.Theseareconsistentwiththeexperimentaldatareportedintheliteratures.