| 伯胺阳离子捕收剂的密度泛函理论研究 |
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| 引用本文： | 陈建华,陈晔,袁星宇,李玉琼. 伯胺阳离子捕收剂的密度泛函理论研究[J]. 矿产保护与利用, 2008, 0(3): 25-29 |
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| 作者姓名： | 陈建华 陈晔 袁星宇 李玉琼 |
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| 作者单位： | 广西大学资源与环境学院,南宁,530004;广西大学化学化工学院,南宁,530004;广西环境保护科学研究院,南宁,530022 |
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| 摘 要： | 利用密度泛函理论(DFT),在B3LYP/6-31G水平下,对十二伯胺、十四伯胺、十六伯胺和十八伯胺的阳离子分子构型进行优化,得到了四种伯胺阳离子的红外光谱频率、净电荷分布、偶极矩及前线轨道能量和组成.探讨了伯胺分子结构与氧化锌浮选性能的关系.研究结果表明:胺阳离子碳链长度从十二增加到十八时,其偶极矩和最高占据轨道(HOMO)能量均随碳原子数增加而增大,而最低空轨道(LUMO)能量则基本不变.伯胺阳离子碳链长度对氧化锌捕收性能的影响,主要取决于胺的偶极子和矿物之间的定向作用力.ΔEHOMO-LUMO可以作为伯胺捕收性活性的判据.
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| 关 键 词： | 伯胺阳离子 密度泛函理论 氧化锌浮选 回收率 |
Density Functional Theoretical Study on the Primary Amine Cation Collectors |
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| CHEN Jian-hua,CHEN Ye,YUAN Xing-yu,et al.. Density Functional Theoretical Study on the Primary Amine Cation Collectors[J]. Conservation and Utilization of Mineral Resources, 2008, 0(3): 25-29 |
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| Authors: | CHEN Jian-hua CHEN Ye YUAN Xing-yu et al. |
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| Affiliation: | College of Resources and Environment;Guangxi University;Nanning 530004;China |
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| Abstract: | The primary amine cationic molecule structure of dodecylamine,tetradecylamine,hexadecylamine and octadecylamine had been optimized with the DFT method at the B3LYP/6-31G level.Some important indexes have been obtained such as the infrared spectrum frequency,distribution of net charge,dipole moment,frontier molecular orbital energy and composition.The relationship between cationic molecule structure of primary amine and the flotation performance of zinc oxide had been discussed.The results showed that when t... |
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| Keywords: | primary amine cation density functional theory flotation of zinc oxide recovery |
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