Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Negative influence of pKa on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers

Negative influence of pKa on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers
Rakesh Parida, Santanab Giri
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. An attempt has been made to see the role of pKa on activation energy barrier for the double proton transfer reaction in inorganic acid dimers. First principle calculation reveals that there exists an inverse relationship between pKa and activation energy barrier. Higher the pKa, lower will be activation energy barrier and vice versa for double proton transfer reaction in inorganic acid dimers.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.25177

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