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Interaction of ionic liquids with the surface of silica gel using nanocluster approach: a combined density functional theory and experimental study
Author(s) -
Vafaeezadeh Majid,
Fattahi Alireza
Publication year - 2014
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3243
Subject(s) - ionic liquid , chemistry , leaching (pedology) , catalysis , silica gel , halogen , ion , ionic bonding , density functional theory , hydrogen bond , inorganic chemistry , chemical engineering , computational chemistry , organic chemistry , molecule , engineering , alkyl , environmental science , soil science , soil water
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 − , HSO 4 − , NO 3 − , BF 4 − , and PF 6 − ) and the surface of the silica gel were studied using density functional theory. Hence, a hydroxylated cage‐like cluster of silica gel, Si 4 O 6 (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 BF 4 − and PF 6 − 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 & Sons, Ltd.