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.

简介：在在铝的Sc和Ti增加之间的精制谷物的效果的差别，不能被传统的理论实质地解释，小心地被学习。固体和分子的实验电子理论(EET)被采用计算Al3Ti和Al3Sc的原子价电子结构(VES)。结论能被得出在二合金Al-Ti和Al-Sc，不同原子价电子Al3Ti和Al3Sc和二个粒子的生长习惯的作为结果的差别组织，并且在粒子和矩阵之间的不同界面的电子密度根本上在铝上导致在Sc和Ti增加之间的精制谷物的效果的差别并且做Sr铝更好谷物精制。