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Quantum Chemical Analysis about Deprotonation Reaction of Sulfonic Group of Modeled Hydrocarbon Membrane in Low Hydration Level

机译:低水合水平模拟烃膜磺基烷基质子基反应的量子化学分析

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Ease of deprotonation what is called acidity about sulfonic group of model molecules of perfluorosulfonic acid (PFSA) membrane and hydrocarbon (HC) membrane was focused on in this study. The deprotonation reaction of sulfonic group by water molecules were analyzed by density functional theory in low hydration levels. Target hydration levels were one to three. Calculation level was B3LYP/6-311+G(d,p). As a result, sulfonic group of model molecules of PFSA is deprotonated in hydration level three via low activation energy. In addition, deprotonated state (SO_3~- group, H_3O~+ and two water molecules) is more stable than the protonated state (sulfonic group and three water molecules). On the other hand, deprotonated state of model molecule of HC in hydration level three is unstable. In addition, activation energy is relatively high. Those properties indicate sulfonic group of HC membrane is relatively hard to deprotonate in comparison with PFSA membrane in the same hydration level.
机译:在本研究中,易解的去质子化被称为磺膦酸(PFSA)膜和烃(HC)膜(HC)膜的模型分子的酸度。通过低水合水平的密度函数理论分析磺酸基团的去质子化反应。靶水合水平是一至三个。计算水平是B3LYP / 6-311 + G(D,P)。结果,通过低活化能量,PFSA的PFSA的模型分子的磺源性组分子在水合水平上脱向。此外,去质子化状态(SO_3〜 - 基团,H_3O〜+和两个水分子)比质子化状态更稳定(磺酸基和三种水分子)。另一方面,水合水平3中HC的模型分子的去质子化状态是不稳定的。此外,激活能量相对较高。这些性质表明与PFSA膜在相同的水合水平相比,磺酸膜的HC膜相对坚硬。

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