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

The effect of fluorinated substitutional degree of fluorinated octanol on extraction behavior of benzoic acid is investigated through studying on frontier molecular orbital energy gaps. 1H,1H,2H,2H-perfluoro-1-octanol and 5,5,6,6,7,7,8,8-nonafluoro-1-octanol were selected as the exemplified fluorinated extractants. The calculated results show that 1H,1H,2H,2H-perfluoro-1-octanol has lower chemical reactivity to benzoic acid than that of 5,5,6,6,7,7,8,8-nonafluoro-1-octanol, owed to the inductive effect of fluorinated substitutional group, which withdraws the electrons away from the oxygen atom.