摘要

The new functional ligand 5-(1H-pyrazole-4-carboxamido) isophthalic acid (H3L) reacts with CoSO(4.)7H(2)O to form a new three-dimensional metal-organic framework, [Co-4(HL2-)(4)(DMF)(2)(H(2)O())2](n) . solvent (1) with a new (3,6)-connected topology. 1 exhibits one-dimensional polar channels with approximate dimensions of 6.0 x 8.0 angstrom(2) decorated with accessible functional sites. These sites contribute to enhanced CO2 uptake (103.2 cm(3) g(-1) at 273 K and 1 bar) and CO2/CH4 selectivity (7.25 for CO2/CH4 = 50 : 50; 8.59 for CO2/CH4 = 5 : 95) at 298 K and 1 bar. DFT calculations were also performed to elucidate the binding sites. These results suggest that complex 1 is an attractive candidate for CO2 adsorption and separation.