Computational Insights into Basicity in the Nanospace of Porous Crystalline Materials

Basicity is one of the critical physicochemical properties of porous crystalline materials, yet its quantitative calculation remains a challenge. In this work, the basicity of porous crystalline materials and small molecules was quantitatively obtained by first-principles electrostatic and electronic analysis. The difference in basicity between different kinds of porous materials, including zeolites, covalent organic frameworks (COFs), and metal–organic frameworks (MOFs), and small molecules represented by ionic liquids (ILs) and aliphatic amines is explored through this method. Especially, the basicity of anion-pillared hybrid materials is studied systematically, and the effect of the composition on basicity is revealed. This calculation strategy has important guiding significance for understanding the relationship between the basicity and structure of porous crystalline materials and for designing new basicity-related porous crystalline materials.