A twofold interpenetrating 3D brick-wall MOF based on a new semi-rigid tridentate ligand: synthesis, structure, and selective CO2 adsorption

Abstract

Based on a new semi-rigid tridentate azole ligand, a porous metal–organic framework (MOF), {[Ni3(tmpa)2(bdc)3]·6DMF}n (1) (tmpa = tris(4-(2-methylimidazolyl)phenyl)amine, H2bdc = 1,4-benzenedicarboxylic acid) was synthesized and characterized. 1 possessing a twofold interpenetrating 3D brick-wall framework shows significant selectivity for CO2 over CH4 together with N2 and strong affinity towards CO2 due to its polar and narrow pores. Meanwhile, sorption binding sites for CO2 in 1 were determined by Grand Canonical Monte Carlo (GCMC) simulations.