巯基苯并咪唑类捕收剂的设计合成与性能

Directional synthesis and characterization of mercaptobenzo flotation reagents

采用密度泛函DFT/B3LYP方法,通过对巯基苯并噻唑类捕收剂(MBT)的单点能、荷电分布以及前线轨道等量子化学参数的计算,研究了2-巯基苯并噻唑类捕收剂的电子转移能力ΔN与取代基团的关系.结果表明,取代基团碳链增加、供电性增强,分子的HOMO轨道能量升高,电子转移能力增强,据此设计了11种巯基苯并咪唑(MBI)类新型捕收剂,合成了其中3种理论活性较高的化合物EMBI,PMBI和BMBI,并通过药剂对方铅矿、闪锌矿和黄铁矿的吸附行为进行表征,对矿物的吸附能力由强到弱次序为:方铅矿,闪锌矿,黄铁矿;矿物对3种捕收剂的吸附量随取代基团的增加而增大,由大到小次序为:BMBI,PMBI,EMBI,与理论计算结果一致.

The quantum chemistry parameters, including single point energy, charge distribu- tion and frontier molecular orbital of 2-Mercaptobenzimidazole derivatives were calculated using the density functional theory （DFT/B3LYP）. The relationship between electron transfer abili- ty and collectivity was also studied by quantum chemical calculation. The results show that when carbon chain increases, the power supply and HOMO energy increases too. Eleven new mercaptobenzo flotation reagents were designed and three of them （EMBI, PMBI and BMBI） which had higher theory activity were synthesized. The collectivity of three synthetic reagents was determined by the adsorption behavior on galena, sphalerite and pyrite. The synthetic col- lectors selectivity on minerals following the order of galena〉sphalerite〉pyrite. The adsorp- tion capacity increases with the increasing of power supply capacity of the substituent group and following the order BMBI〉PMBI〉EMBI, which are identical with computational results.