密度泛函理论研究烷基乙醇仲胺溴离子液体表面改性四氧化三铁

doi:10.19894/j.issn.1000-0518.200328

摘要/Abstract

摘要： 合成了疏水型烷基乙醇仲胺溴离子液体([RESA]Br),并对羧酸化Fe₃O₄纳米微球进行了表面改性([RESA]Br@-COOH@Fe₃O₄),通过核磁共振分析和元素分析进行了结构分析,采用密度泛函理论方法(DFT),在B3LYP/6-311+G(d,p)水平上计算得到离子间作用能、偶极矩和电子结构参数,研究了[RESA]Br的合成机理;测定了在水、甲醇、乙醇、丙酮、乙腈和氯仿中的溶解性能,采用基数法得到亲水疏水平衡值(HLB),并研究了其疏水性能。结果表明,[RESA]Br和[RESA]Br@-COOH@Fe₃O₄的结构较稳定,且极性较小,除了极性较弱的氯仿,在其余有机溶剂中均不溶解,且它们的HLB值均较小,均匀涂覆在钕铁硼磁体上滴加水珠,依然呈水滴状,其接触角在90°~180°,具有良好的疏水性能。

关键词: 疏水型离子液体, Fe₃O₄纳米微球表面改性, 密度泛函理论方法, 溶解性, 疏水性能

Abstract: [RESA]Br hydrophobic ionic liquids (ILs) were synthesized. The surface of -COOH@Fe₃O₄ nanoparticles was modified by [RESA]Br. The structures of [RESA]Br and [RESA]Br@-COOH@Fe₃O₄ were analyzed by ¹H NMR spectroscopy and elemental analysis. The structures of [RESA]Br and [RESA]Br@-COOH@Fe₃O₄ have been optimized by Density Functional Theory (DFT) with B3LYP/6-311+G(d,p). The most stable configurations, interaction energies of ion pairs, dipole moment and electronic structure of [RESA]Br ILs are obtained. The mechanism of [RESA]Br ILs with straight haloalkane was discussed by DFT. The solubilities of [RESA]Br and [RESA]Br@-COOH@Fe₃O₄ in water, methanol, ethanol, acetone, acetonitrile and chloroform were measured at 298 K. The hydrophile-lipophile balance (HLB) values were obtained by using Radix Method and the hydrophobic properties were studied. They are insoluble in all of the solvents except for chloroform. Their HLB values are all small and they have good hydrophobic performance. [RESA]Br@-COOH@Fe₃O₄ nanoparticles coating on the NdFeB are dripped with a water droplet. The water droplet doesn't wet [RESA]Br@-COOH@Fe₃O₄ nanoparticles' protective layer with oleic acids cladding. It is still in the shape of water droplet. The angle between water droplets and the surface is within 90°~ 180°. The [RESA]Br@COOH@Fe₃O₄ nanoparticles′ protective layer has a good waterproof performance.

Key words: Hydrophobic ionic liquids, Surface modification of ferroferric oxide nanoparticles, Density functional theory, Solubility, Hydrophobic performance

中图分类号:

O645

钮占宁, 唐好庆, 郑超, 田甜, 郑立允. 密度泛函理论研究烷基乙醇仲胺溴离子液体表面改性四氧化三铁[J]. 应用化学, 2021, 38(7): 825-835.

NIU Zhan-Ning, TANG Hao-Qing, ZHENG Chao, TIAN Tian, ZHENG Li-Yun. Study on [RESA]Br@-COOH@Fe₃O₄ with Density Functional Theory[J]. Chinese Journal of Applied Chemistry, 2021, 38(7): 825-835.

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