Negative influence of p K  a  on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers | Zendy

Parida Rakesh | Zendy; Giri Santanab | Zendy

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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.

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