中文摘要：

利用密度泛函理论的B3LYP泛函,在 6 - 311 ＋＋ G（d,P） 基 组 水 平 上 研 究 1 - 丁 基 -3 -三甲基咪唑三氟乙酸盐 （[C4mim]TFA）和 1- 丁基 -3- 三甲基咪唑乙酸盐（ [C4m im ]0A c ）离子液体萃取氧化脱除模拟燃油中噻吩的机理Q [C4mim] TFA和 [C4mim]0Ac中的酸根离子被H20 2 迅速氧化成过氧酸根阴离子,然后噻吩中的极性硫原子被过氧酸根氧化成相应 的砜类化合物,而不是直接地由H20 2 氧化噻吩.[C4m im ]T F A和 [C4m im ]0 A c氧化噻吩决速步的活化能垒远低于 H20 2 在 无离子液体参与下直接氧化噻吩的反应过程.计算结果表明在H20 2 作氧化剂的条件下, [C4m im ]T F A比[C4m im ]0 A c萃取 氧化作用更强,与实验结果-致.

英文摘要：

The oxidative desulfurization mechanism of 1 - butyl - 3 - methylimidazolium trifluoroacetate （[C4mim]TFA） and 1 - butyl - 3 - methylimidazolium acetate （[C4mim]〇 Ac） ionic liquids are studied by using B3LYP density functional theory at 6 - 311 ＋ ＋ G（d ,p ） lev-el .The binding of ionic liquids （IL） with thiophene and sulfone can explain the role of ionic liquids in extraction desulfurization. The reac-tion mechanism of the oxidation of thiophene in H2 02 by IL is discussed. [C4mim]TFA and [C4mim]〇 Ac are rapidly oxidized to peroxide by H2 02 , then thiophene sulfur atom with polarity is oxidized by the peracetic acid group to the corresponding sulfone compound, rather than directly oxidized by H2 02 . The activation energy barriers of the rate - determining steps of [C4mim]TFA and [C4mim]OAc oxidation are much lower than that of H2 02 in the absence of IL by direct oxidation with H2 02 . The results show that catalytic ability of [ C4 mim ] TFA is more effective than that of [C4mim] OAc, which is consistent with the experimental results.