Study on [RESA]Br@-COOH@Fe3O4 with Density Functional Theory

doi:10.19894/j.issn.1000-0518.200328

Chinese Journal of Applied Chemistry ›› 2021, Vol. 38 ›› Issue (7): 825-835.DOI: 10.19894/j.issn.1000-0518.200328

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Study on [RESA]Br@-COOH@Fe₃O₄ with Density Functional Theory

NIU Zhan-Ning, TANG Hao-Qing, ZHENG Chao, TIAN Tian^*, ZHENG Li-Yun

College of Materials Science and Engineering, Hebei University of Engineering, Handan 056000, China

Received:2020-11-02 Accepted:2021-02-24 Published:2021-07-01 Online:2021-09-01
About author:National Natural Science Foundation of China (No.51702081), the Natural Science Foundation of Hebeiprovince (Nos.B2020402002, B2019402020) and Hebei Provincial Education Committee Foundation (No.ZD2020126)

Abstract

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

CLC Number:

O645

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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Study on [RESA]Br@-COOH@Fe₃O₄ with Density Functional Theory

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