17th Iranian Physical Chemistry Conference , 2014-10-21

Title : ( Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach )

Authors: Mojtaba Rezaeyan , Mohammad Izadyar ,

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According to the theoretical studies on the ionic liquids, chemical potential of [emim][TCM] is more negative than other ILs and its electrophilicity index is more positive. Considering the results it can be concluded that [TCM] is a strong electrophile in interaction with [emim]. The chemical hardness of [emim][DCA] is more than other ILs, indicating that [emim][DCA] may have a low reactivity. More ever, the [emim][SCN] is the most active ionic liquid among these compounds.

Keywords

Ionic liquid; Theoretical studies; Interaction energy; reactivity;
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@inproceedings{paperid:1043911,
author = {Rezaeyan, Mojtaba and Izadyar, Mohammad},
title = {Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {Tehran, IRAN},
keywords = {Ionic liquid; Theoretical studies; Interaction energy; reactivity; Electrophilicity},
}

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%0 Conference Proceedings
%T Quantum Chemistry Description of Some Ionic Liquids: Theoretical Approach
%A Rezaeyan, Mojtaba
%A Izadyar, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014

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