Strength of acid can be determined by means of pKa value. Attempts have been made to find a relationship between pKa and activation energy barrier for a double proton transfer (DPT) reaction in inorganic acid dimers. Negative influence of pKa is observed on activation energy (Ea) which is contrary to the general convention of pKa. Four different levels of theories with two different basis sets have been used to calculate the activation energy barrier of the DPT reaction in inorganic acid dimers. A model based on first and second order polynomial has been created to find the relationship between activation energy for DPT reaction. © 2018 Wiley Periodicals, Inc.

中文翻译：

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pK a 对活化能垒的负面影响：无机酸二聚体中双质子转移反应的案例研究

酸的强度可以通过 pKa 值来确定。已经尝试寻找无机酸二聚体中双质子转移 (DPT) 反应的 pKa 和活化能垒之间的关系。观察到 pKa 对活化能 (Ea) 的负面影响，这与 pKa 的一般惯例相反。已使用具有两种不同基组的四种不同水平的理论来计算无机酸二聚体中 DPT 反应的活化能垒。建立了一个基于一阶和二阶多项式的模型来寻找 DPT 反应活化能之间的关系。© 2018 威利期刊公司。