Title : ( Active C-H bond and rational of the anion-cation structural pattern in the ionic liquids 1-alkyl-3-methylimidazolium Chloride )
Authors: M.H. Ghatee , Fatemeh Moosavi , R. Jahromi ,
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Abstract
The effect of alkyl chain length, methyl to octyl, on the strength of the interaction of anion with the cation in 1-alkyl-3-methylimidazolium chlorides has been studied by ab initio quantum mechanical calculation at B3LYP/6-311++G** level of theory and compared with the more accurate MP2 method. The results indicate that H8 is more active than both H9 and H10. The alkyl chain length has a profound effect on the reactivity of these hydrogens.
Keywords
, Structural Calculation, Hydrogen Abstraction, Ionic Liquids, Chemical Reactivity
@inproceedings{paperid:1025293,
author = {M.H. Ghatee and Moosavi, Fatemeh and R. Jahromi},
title = {Active C-H bond and rational of the anion-cation structural pattern in the ionic liquids 1-alkyl-3-methylimidazolium Chloride},
booktitle = {13th Conference on Physical Chemistry},
year = {2010},
location = {Shiraz, IRAN},
keywords = {Structural Calculation; Hydrogen Abstraction; Ionic Liquids; Chemical Reactivity},
}
%0 Conference Proceedings
%T Active C-H bond and rational of the anion-cation structural pattern in the ionic liquids 1-alkyl-3-methylimidazolium Chloride
%A M.H. Ghatee
%A Moosavi, Fatemeh
%A R. Jahromi
%J 13th Conference on Physical Chemistry
%D 2010
