Abstract
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.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
