Efficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractant

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dc.contributor.authorLuo, Yuhong
dc.contributor.authorChang, Zhidong
dc.contributor.authorBlamo, Benjemin John
dc.contributor.authorWu, Xue
dc.contributor.authorHussain, Muhammad
dc.contributor.authorUslu, Hasan
dc.contributor.authorLi, Wenjun
dc.date.accessioned2024-03-13T10:34:58Z
dc.date.available2024-03-13T10:34:58Z
dc.date.issued2015
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe 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.en_US
dc.description.sponsorshipNational Natural Science Foundation of China [21276022]en_US
dc.description.sponsorshipThis work was financially supported by the National Natural Science Foundation of China (No. 21276022).en_US
dc.identifier.doi10.1016/j.jfluchem.2015.10.001
dc.identifier.endpage239en_US
dc.identifier.issn0022-1139
dc.identifier.issn1873-3328
dc.identifier.scopus2-s2.0-84946210605en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage234en_US
dc.identifier.urihttps://doi.org/10.1016/j.jfluchem.2015.10.001
dc.identifier.urihttps://hdl.handle.net/20.500.12662/4190
dc.identifier.volume180en_US
dc.identifier.wosWOS:000366768800029en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofJournal Of Fluorine Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFluorinated substitutional degreeen_US
dc.subjectExtraction behavioren_US
dc.subjectFluorinated octanolen_US
dc.titleEfficiency of fluorinated alcohol for extraction of organic acid from its dilute aqueous solution: A molecular optimization study of extractanten_US
dc.typeArticleen_US

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