Interaction of ionic liquids with the surface of silica gel using nanocluster approach: a combined density functional theory and experimental study. (4th November 2013)

• Record Type: Journal Article
• Authors: Vafaeezadeh, Majid; Fattahi, Alireza
• Is Part Of: Journal of physical organic chemistry. Volume 27:Number 2(2014:Feb.)
• Page Start: 163
• Page End: 167
• Publication Date: 2013-11-04
• Subjects: Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.3243
• Languages: English
• ISSNs: 0894-3230

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Silica gel‐confined ionic liquid (IL) is a class of heterogeneous catalysts with broad catalytic applications. Leaching of the IL from the surface of the support is the major drawback of these catalysts, which reduce the catalyst efficiency during the chemical reactions. To investigate the effect of the hydrogen bonding on the leaching phenomena, the interaction between the 1‐ethyl‐3‐methylimidazolium‐based IL with various anions (Cl^−, Br^−, HSO₄^−, NO₃^−, BF₄^−, and PF₆^−) and the surface of the silica gel were studied using density functional theory. Hence, a hydroxylated cage‐like cluster of silica gel, Si₄O₆(OH), was selected to mimic the surface. The values of ΔE_interaction show that ILs with halogen counter ions have stronger interactions than that of the IL with BF₄^− and PF₆^− counter ions. We also carried out stirring–filtration method for some prepared samples of IL@silica to experimentally explore the leaching phenomena. The results show good agreement with computational achievements. Copyright © 2013 John Wiley &amp; Sons, Ltd.</p> </abstract>