矿产保护与利用Issue(3)：43-48,6.DOI:10.13779/j.cnki.issn1001-0076.2018.03.008
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
摘要
Abstract
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 mo-lecular 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 synthe-sized 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 pre-liminary 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Key words
propyl thionocarbamate/frontier orbital properties/flotation performance/density functional theory分类
矿业与冶金引用本文复制引用
翁志财,曹飞,邱仙辉,李俊旺,周德志,孙德四..O-异丙基-N-丙基硫氨酯浮选性能的密度泛函研究[J].矿产保护与利用,2018,(3):43-48,6.基金项目
江西省科技厅项目(20161BBE50071,20161BAB206105) （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) （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 （）
