Mechanism Study on the Extraction of Nonylphenol by Ionic Liquids in Water Through IR Spectroscopy and Quantum Chemical Calculation
FU Xin-mei1, WANG Lei2, DAI Shu-gui3
1. College of Environmental Engineering & Resources, Southwest University of Science and Technology, Mianyang 621010, China 2. Key Laboratory of Pollution Processes and Environmental Criteria (Nankai University), Tianjin 300071, China 3. College of Environmental Science & Engineering, Nankai University, Tianjin 300071, China
Abstract：The interaction mechanism of the typical ionic liquid (IL) 1-methyl-3-butyl imidazolium hexafluorophosphate ([PF6]), imidazolium ionic liquid with hydroxyl group and nonylphenol (NP) was studied through infrared (IR) spectroscopy and quantum chemical calculations for density functional theory. The results indicated the hydrogen bonds could not be found in the IR spectra before and after IL [PF6] extracting NP while the absorption peaks of the hydroxyl group of the ILs containing hydroxyl group have red shifts after the ILs extracting NP. It could be seen in the theoretical calculation that the cation + of [PF6] has the C—H…O hydrogen bond interaction with NP. The O—H…O type hydrogen bond could also be formed between the cation [C4H9OHIM]+ of the IL with hydroxyl group and NP. It could be concluded through the two mechanism study methods that the strength of hydrogen bond between the IL with hydroxyl group and NP was bigger than the one between the typical IL [PF6] and NP, followed by the bigger extraction efficiency of NP by the former, which coincided with the extraction experiment result.
Key words：Ionic liquid;Nonylphenol;Extraction mechanism;Infrared spectroscopy;Quantum chemical calculation
付新梅1，汪 磊2，戴树桂3 . 红外光谱法和量子化学法对离子液体提取水中壬基酚的机理研究 [J]. 光谱学与光谱分析, 2011, 31(03): 625-629.
FU Xin-mei1, WANG Lei2, DAI Shu-gui3 . Mechanism Study on the Extraction of Nonylphenol by Ionic Liquids in Water Through IR Spectroscopy and Quantum Chemical Calculation . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2011, 31(03): 625-629.
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