Proton affinities (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.

已在DFT / B3LYP水平下以6-311 ++ G（d，p）计算了CaO团簇和质子和非质子离子液体在气相中修饰的CaO的质子亲和力（PAs）和分子碱性（GBs）基础集。通过使用PCM溶剂化模型对水溶剂进行SCRF溶剂效应计算，研究了溶液相中PA和GB的研究。以相同的理论水平研究了ILs阳离子和阴离子对气相和溶液中PA和GB的影响。我们还研究了[bmTr] [NO ₃离子液体对CaO的碱性。计算表明，该高能离子液体具有改善CaO的碱度特性的高能力。计算了气相中的分子静电势（MEP），化合价自然原子轨道能（NAO）。