| 巯基类浮选药剂电子结构及其与金属离子作用的量子化学研究 |
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| 引用本文： | 杨刚,龙翔云. 巯基类浮选药剂电子结构及其与金属离子作用的量子化学研究[J]. 高等学校化学学报, 2001, 22(1): 86-90 |
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| 作者姓名： | 杨刚 龙翔云 |
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| 作者单位： | 广西大学化学化工学院, 南宁 530004 |
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| 基金项目： | 广西大学科学基金!(批准号 :S96 10 1)资助 |
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| 摘 要： | 用量子化学程序MOAN计算了巯基类浮选剂MBT,MBO和MBM的电子结构,讨论了其硫醇形式与硫酮形式的稳定性及与过渡金属离子Cu()的配位模式和配体的活性位置;研究了五元杂环中N,O,S是否参与配位和分子中苯环的作用及配位原子周围不同的化学环境对配位作用的影响,得到了螯合剂MAT,MBO和MAM与Pt,Pb,Fe,Zn,Cu金属离子作用的强弱顺序,解释了一些基本的实验事实.
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| 关 键 词： | 巯基类浮选药剂 硫酮 硫醇 量子化学计算 |
| 文章编号： | 0251-0790(2001)01-86-05 |
| 收稿时间： | 1999-04-27 |
A Quantum Chemistry Study on the Electronic Structure of Mercapto Flotation Reagents and Its Coordination with Metal Ions |
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| YANG Gang,LONG Xiang-yun. A Quantum Chemistry Study on the Electronic Structure of Mercapto Flotation Reagents and Its Coordination with Metal Ions[J]. Chemical Research In Chinese Universities, 2001, 22(1): 86-90 |
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| Authors: | YANG Gang LONG Xiang-yun |
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| Affiliation: | College of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China |
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| Abstract: | The electronic structure of mercapto flotation reagents MBT,MBO,MBM was calculated by use of a quantum chemistry program package,MOAN.As a results,the experiment factors for the stability of isomers of these flotation reagents were explained: the activity site and the role played by benzene ring were discussed and some reasons for that N,O,S on pentahetero ring do not act as a reaction site when coordinating with M(Ⅱ) were also found.Furthermore,the interactions between species above and Pb(Ⅱ),Zn(Ⅱ) as well as some of transition metal ions,Pt (Ⅱ),Fe (Ⅱ),Cu(Ⅱ),were also calculated and discussed here. |
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| Keywords: | Mercapto flotation reagent Thionone Thiol Quantum chemistry Calculation |
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