O-异丙基-N-丙基硫氨酯浮选性能的密度泛函研究  

Density Functional Theory Study on Flotation Performance of O-isopropyl-N-propyl Thionocarbamate

作　　者：翁志财 曹飞[1,2] 邱仙辉 李俊旺 周德志 孙德四[1] WENG Zhicai;CAO Fei;QIU Xianhui;LI Junwang;ZHOU Dezhi;SUN Desi(School of Chemistry and Environmental Engineering,Jiujiang University,Jiujiang 332005,China;State Key Laboratory of Mineral Processing Science and Technology,Beijing 100070,China;State Key Laboratory of Comprehensive Utilization of Low-Grade Refractory Gold Ores,Shanghang 364200,China)

机构地区：[1]九江学院化学与环境工程学院,江西九江332005 [2]矿物加工科学与技术国家重点实验室,北京100070 [3]低品位难处理黄金资源综合利用国家重点实验室,福建上杭364200

出　　处：《矿产保护与利用》2018年第3期43-48,共6页Conservation and Utilization of Mineral Resources

基　　金：江西省科技厅项目(20161BBE50071;20161BAB206105);矿物加工科学与技术国家重点实验室开放基金(BGRIMM-KJSKL-2015-01);低品位难处理黄金资源综合利用重点实验室开放基金

摘　　要：采用密度泛函理论计算O-异丙基-N-丙基硫氨酯(IPP)和O-异丙基-N-乙基硫氨酯(Z-200)的电子结构,结合Klopman的普遍化微扰理论,预测新型硫氨酯IPP的浮选性能。计算结果表明,IPP的最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)均高于Z-200,电负性比Z-200小。由此推测IPP的捕收能力比Z-200强,选择性弱于Z-200。之后合成目标分子,并运用核磁共振波谱(NMR)进行结构表征。通过铜硫矿石的单矿物及实际矿石的浮选试验,试验结果与前期预测吻合。研究结果表明:O-异丙基-N-烃基硫氨酯分子中N原子上连接的烃基由丙基替代乙基时,EHOMO、ELUMO增大,则该分子的捕收能力强,选择性弱。前线轨道能量等性质参数可用于预测硫氨酯捕收剂的浮选性能。The electronic structures of O-isopropyl-N-propyl thionocarbamate（ IPP） and O-isopropyl-N-ethyl thionocarbamate（ Z-200） were calculated by density functional theory. In combination with Klopman＇s generalized perturbation theory,the collecting performance of the new thionocarbamate IPP was predicted. The results showed that the energy of the highest occupied molecular orbital（ EHOMO） and the energy of the lowest unoccupied molecular orbital（ ELUMO） of IPP were higher than those of Z-200,and the electronegativity was lower than that of Z-200. It could be predicted that the collecting ability of the new thionocarbamate IPP was stronger than that of Z-200,and the selectivity was weaker than that of Z-200. Then,the target molecules were synthesized and characterized by nuclear magnetic resonance spectroscopy（ NMR）. The flotation tests of pure minerals and actual ore were conducted,and the results were in good agreement with the preliminary prediction. The results showed that when the hydrocarbon group attached to the N atom in the molecule is replaced by a propyl group,the EHOMOand ELUMOincrease,and the molecule has a strong collection ability and weak selectivity. The frontier orbital properties such as the energy can be used to predict the flotation performance of thionocarbamate.

关 键 词：丙基硫氨酯 前线轨道性质 浮选性能 密度泛函理论 

分 类 号：TD923.14[矿业工程—选矿]