Interaction of ionic liquids with the surface of silica gel using nanocluster approach: A combined density functional theory and experimental study

Vafaeezadeh, M ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1002/poc.3243
  3. Abstract:
  4. 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 -, BF 4 -, 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 ÎEinteraction 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
  5. Keywords:
  6. cage-like nanocluster ; ionic liquid ; Cage likes ; Catalyst efficiency ; Catalytic applications ; Counterions ; DFT ; Heterogeneous catalyst ; NBO ; Catalysts ; Density functional theory ; Hydrogen bonds ; Iodine ; Ions ; Leaching ; Nanoclusters ; Silica gel ; Ionic liquids
  7. Source: Journal of Physical Organic Chemistry ; Vol. 27, issue. 2 , 2014 , pp. 163-167 ; ISSN: 08943230
  8. URL: http://onlinelibrary.wiley.com/doi/10.1002/poc.3243/abstract;jsessionid=C205A9A91086A72C897BCC24F7AF7520.f01t02