Loading...

Theoretical studies of the influence of protic and aprotic ionic liquids on the basicity of CaO as a solid base catalyst

Zobeydi, R ; Sharif University of Technology | 2018

578 Viewed
  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2018.02.019
  3. Publisher: Elsevier B.V , 2018
  4. Abstract:
  5. Proton affinity (PAs) and molecular basicities (GBs) of the CaO cluster and CaO modified with protic and aprotic ionic liquids in the gas phase have been calculated at the DFT/B3LYP level with a 6-311++G (d, p) basis set. The investigations of PAs and GBs in the solution phase have been studied by means of SCRF solvent effect computations using PCM solvation model for water solvent. The influence of the ILs cations and anions on the PA and GB in the gas phase and solution at the same level of theory has been investigated. We also studied the effect of [bmTr][NO3] ionic liquid on the basicity of CaO. The calculations display that this energetic ionic liquid has a high ability to improve the basicity properties of CaO. The molecular electrostatic potential (MEP), valence natural atomic orbital energies (NAO) in the gas phase have been computed. © 2018 Elsevier B.V
  6. Keywords:
  7. CaO cluster ; DFT ; Ionic liquid ; Molecular basicity ; Proton affinity
  8. Source: Chemical Physics ; Volume 504 , 2018 , Pages 31-37 ; 03010104 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0301010417309114