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

Abstract

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 [CO_2/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.

Keywords:

• MOF
• porous framework
• selective CO₂ capture
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the authors.