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New insight into the formation mechanism of imidazolium-based halide salts
Zhu Xueying,Zhang Dongju #,Liu Chengbu *
Department of Chemistry and Chemical Eengineering, Institute of Theoretical Chemistry, Shandong University
*Correspondence author
#Submitted by
Subject:
Funding: 教育部博士点基金（No.200804220009）, 国家自然科学基金（No.20773078 and 20633060）
Opened online: 8 October 2010
Accepted by: none
Citation: Zhu Xueying,Zhang Dongju,Liu Chengbu.New insight into the formation mechanism of imidazolium-based halide salts[OL]. [ 8 October 2010] http://en.paper.edu.cn/en_releasepaper/content/4386872
 
 
By performing density functional theory calculations, the Menshutkin reaction between the N-methyl imidazole with chloroethane is reexamined to rationalize the experimental discovery. The calculated results show that the reaction proceeds via a SN2 mechanism with a barrier of 119.1 kJ mol-1 which is much lower than that reported in previous literature according to a five-membered transition state mechanism. Moreover, it is found that the barrier is further reduced to 98.1 kJ mol-1 in toluene solution. The present result validates the experimental finding that the Menshutkin reaction for synthesizing N-alkyl imidazolium halide salts proceed smoothly at lower heating temperature.activities, while the oxidation state of Au is not a crucial factor controlling the reactivity.
Keywords:ionic liquid; density functional theory; H-bond;reaction mechanism.
 
 
 

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