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Efficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractant
Luo, YH; Chang, ZD; Blamo, BJ; Wu, X; Hussain, M; Uslu, H; Li, WJ; Liu, SX; Sun, CY; Hua, C; Luo, Yuhong; Chang, Zhidong; Blamo, Benjemin John; Wu, Xue; Hussain, Muhammad; Uslu, Hasan; Li, Wenjun; Liu, Shixiang; Sun, Changyan; Hua, Chao
2015
发表期刊JOURNAL OF FLUORINE CHEMISTRY
ISSN0022-1139
卷号180期号:0页码:234
摘要

The quantum chemical parameters of fluorinated octanol, such as charge distribution, molecular electrostatic potential and frontier molecular orbital have been investigated through quantum chemistry calculation by DFT method using the B3LYP level with the standard 6-311++G(d,p) basis set. In first step the natural population analysis (NPA) and molecular electrostatic potential (MEP) methods were applied to determine the reactive site of fluorinated octanol. In second step comparative analysis of frontier molecular orbital energy gaps of fluorinated octanol and benzoic acid was used to investigate the effect of fluorinated substitutional degree on benzoic acid extraction behavior of fluorinated octanol. The calculated results suggested that the reactive site is localized on the oxygen atom and the electron donor strength of the oxygen atom decreases with the increase of the fluorinated substitional degree due to the electron-withdrawing of fluorous group. 1H,1H,2H,2H-perfluoro-1-octanol and 5,5,6,6,7,7, 8,8-nonafluoro-1-octanol were selected as the extractants to testify the proposed theory. According to the prediction, the extraction capability on benzoic acid by 1H,1H,2H,2H-perfluoro-1-octanol is lower than that of 5,5,6,6,7,7,8,8-nonafluoro-1-octanol at room temperature. The experimental results are in agreement with the corresponding theoretical data. (C) 2015 Elsevier B.V. All rights reserved.

文章类型Article
DOI10.1016/j.jfluchem.2015.10.001
WOS记录号WOS:000366768800029
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21509
专题研究所(批量导入)
通讯作者Chang, ZD
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GB/T 7714
Luo, YH,Chang, ZD,Blamo, BJ,et al. Efficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractant[J]. JOURNAL OF FLUORINE CHEMISTRY,2015,180(0):234.
APA Luo, YH.,Chang, ZD.,Blamo, BJ.,Wu, X.,Hussain, M.,...&Hua, Chao.(2015).Efficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractant.JOURNAL OF FLUORINE CHEMISTRY,180(0),234.
MLA Luo, YH,et al."Efficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractant".JOURNAL OF FLUORINE CHEMISTRY 180.0(2015):234.
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