Comprehensive density functional theory calculations at B3LYP/6-311++G(d, p) level have been undertaken on a new type of organic Brønsted acids based on perchloric and triflic acid in order to design superacids. The deprotonation enthalpy (ΔH acid ) and Gibbs free energy (ΔG acid ) were used to calculate the acidity of the proposed structures. For the acidity comparison, a systematic estimation of aromaticity in the superacids and their anions have been studied using structural (harmonic oscillator model of aromaticity) and magnetic (nucleus-independent chemical shift) criteria. The calculated gas phase ΔH acid for the proposed acids were 319–249 kcal/mol which are less than the most mineral acids. Tautomers of proposed organic acids were also investigated.

中文翻译：

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基于三氟甲磺酸和高氯酸的有机超强酸的 DFT-B3LYP 计算设计

为了设计超强酸，已经对基于高氯酸和三氟甲磺酸的新型有机布朗斯台德酸进行了 B3LYP/6-311++G(d, p) 水平的综合密度泛函理论计算。去质子化焓（ΔH酸）和吉布斯自由能（ΔG酸）用于计算所提出结构的酸度。对于酸度比较，已经使用结构（芳香性的谐波振荡器模型）和磁性（与核无关的化学位移）标准研究了超强酸及其阴离子中芳香性的系统估计。所提出的酸的计算气相 ΔH 酸为 319–249 kcal/mol，低于大多数无机酸。还研究了提议的有机酸的互变异构体。