CAS OpenIR  > 研究所(批量导入)
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
Source PublicationJOURNAL OF FLUORINE CHEMISTRY
ISSN0022-1139
Volume180Issue:0Pages:234
Abstract

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.

SubtypeArticle
DOI10.1016/j.jfluchem.2015.10.001
WOS IDWOS:000366768800029
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21509
Collection研究所(批量导入)
Corresponding AuthorChang, ZD
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Efficiency of fluori(823KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Luo, YH]'s Articles
[Chang, ZD]'s Articles
[Blamo, BJ]'s Articles
Baidu academic
Similar articles in Baidu academic
[Luo, YH]'s Articles
[Chang, ZD]'s Articles
[Blamo, BJ]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Luo, YH]'s Articles
[Chang, ZD]'s Articles
[Blamo, BJ]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.