Structure-activity relationships of oxime compounds as flotation collectors by DFT calculations  

基于DFT计算的肟类浮选捕收剂的构效关系

作　　者：Yu-xi LU Shuai WANG Zhan-fang CAO Xin MA Hong ZHONG 卢宇熙;王帅;曹占芳;马鑫;钟宏(中南大学化学化工学院锰资源高效清洁利用湖南省重点实验室,长沙410083)

机构地区：[1]Hunan Provincial Key Laboratory of Efficient and Clean Utilization of Manganese Resources,School of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China

出　　处：《Transactions of Nonferrous Metals Society of China》2022年第12期4076-4087,共12页中国有色金属学报（英文版）

基　　金：the support of the National Natural Science Foundation of China(Nos.51774329 and 51904337);the High Performance Computing Center of Central South University,China。

摘　　要：The relationships between the structure of oxime compounds(R^(1)R^(2)C=NOH,R^(1)/R^(2)=alkyl groups) with different substituents and their corresponding flotation performances were studied. The analyses of density functional theory(DFT) calculations illustrated that the introduced phenyl group at the R^(1) position could enhance the acidity,while the heptyl group could effectively increase the hydrophobicity and benefit van der Waals interactions. Meanwhile,the introduced amino group at the R^(2) position could provide cationic sites to interact with negatively charged surfaces of minerals, while the introduced hydroxyl group could provide additional action sites to form stable chelates with metal ions. Based on the structure-activity relationships, structural optimization was carried out to obtain three efficient collectors, which possessed superior flotation separation performances, proving the effectiveness of the structural modification to oxime compounds in this work.研究不同取代基的肟类化合物(R^(1)R^(2)C=NOH,其中R^(1)/R^(2)为烷基)的结构与其相应浮选性能之间的关系。密度泛函理论(DFT)计算结果表明,在R^(1)位置引入苯基可以提高捕收剂分子的酸性,而引入庚基可以有效地提高其疏水性,有利于强化范德华相互作用。同时,在R^(2)位置引入的氨基可以提供阳离子位点,并与矿物的负电荷表面相互作用,而引入的羟基可以提供与金属离子形成稳定螯合物的额外作用位点。根据构效关系进行结构优化,筛选得到3种高效捕收剂。这3种捕收剂都具有优异的浮选分离性能,证明本文作者对肟类化合物进行结构改性的有效性。

关 键 词：oxime compounds flotation collector DFT calculations structure–reactivity relationship structural modification 

分 类 号：TD923.1[矿业工程—选矿] O641.1[理学—物理化学]