Title : ( A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid )
Authors: Mojtaba Rezaeyan , Mohammad Izadyar ,
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Abstract
Kinetic and the thermodynamic parameters of the reaction in gas phase have been calculated. According to the obtained data, path 1 (methyl chloride path) is the most probable route for the reaction from the energy point of view. Considering the activation entropy changes, it is confirmed the proposed path is concreted.
Keywords
Ionic liquids; Thermal decomposition; Concerted; Substitution; DFT
@inproceedings{paperid:1043894,
author = {Rezaeyan, Mojtaba and Izadyar, Mohammad},
title = {A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Ionic liquids; Thermal decomposition; Concerted; Substitution; DFT},
}
%0 Conference Proceedings
%T A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid
%A Rezaeyan, Mojtaba
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014
