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Negative influence of p K a on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers
Author(s) -
Parida Rakesh,
Giri Santanab
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25177
Subject(s) - activation energy , activation barrier , chemistry , proton , energy (signal processing) , computational chemistry , physics , density functional theory , quantum mechanics
Strength of acid can be determined by means of p K a value. Attempts have been made to find a relationship between p K a and activation energy barrier for a double proton transfer (DPT) reaction in inorganic acid dimers. Negative influence of p K a is observed on activation energy ( E a ) which is contrary to the general convention of p K 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.