A B←N framework for highly selective adsorption of toluene

Abstract

Differentiating toluene (Tol) from xylene isomers is critical yet challenging in industry due to their nearly identical physicochemical properties. Here, we report the design of a B←N framework that exhibits high adsorption selectivity for Tol over xylenes. Single-crystal X-ray diffraction analyses of the host–guest complexe and DFT calculation reveal that the selectivity stems from precise size matching and electronic complementarity.