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

Rakesh Parida; Santanab Giri

doi:10.1002/jcc.25177

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

J Comput Chem. 2018 Jun 15;39(16):993-998. doi: 10.1002/jcc.25177. Epub 2018 Feb 8.

Authors

Rakesh Parida¹, Santanab Giri¹

Affiliation

¹ Department of Chemistry, National Institute of Technology, Rourkela, Odisha, 769008, India.

PMID: 29424042
DOI: 10.1002/jcc.25177

Abstract

Strength of acid can be determined by means of pK_a value. Attempts have been made to find a relationship between pK_a and activation energy barrier for a double proton transfer (DPT) reaction in inorganic acid dimers. Negative influence of pK_a is observed on activation energy (E_a ) which is contrary to the general convention of pK_a . 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.

Keywords: DFT; activation energy; double proton transfer; linear regression; pKa.