Microporous Gd(III)-MOF with imidazole decorated pores for selective CO2 adsorption and molecular docking study

via applying a dual-functional imidazole-carboxylic ligand 2-(4-carboxyphenyl)-4,5-imidazole dicarboxylic acid (H4CpIDC), a new Gd(III)-containing metal-organic framework (MOF) whose chemical formula is {[Gd(HCpIDC)(H2O)2]·2H2O}n (1) has been prepared. Due to the presence of a large amount of open metal sites along with uncoordinated imidazole groups in the pores, activated 1 displays a higher CO2 adsorption ability than for N2 as well as CH4 under ideal adsorbed solution theory (IAST) selectivities [CO2/N2: 40 (298 K); CO2/CH4: 12 (298 K)], with separation performance comparably high among MOF-based sorbents for selective CO2 capture. Furthermore, the estimated binding free energy and the calculated binding interactions suggested that the Gd complex possesses excellent biological activities and therefore, exhibits attractive potential as a pharmacology candidate.