A Zn benzotriazolate metal−organic framework (MOF), [Zn(ZnO 2 CCH 3 ) 4 (bibta) 3 ] (1, bibta 2− = 5,5′-bibenzotriazolate), has been subjected to a mild CH 3 CO 2 − /HCO 3 − ligand exchange procedure followed by thermal activation to generate nucleophilic Zn−OH groups that resemble the active site of α-carbonic anhydrase. The postsynthetically modified MOF, [Zn-(ZnOH) 4 (bibta) 3 ] (2*), exhibits excellent performance for trace CO 2 capture and can be regenerated at mild temperatures. IR spectroscopic data and density functional theory (DFT) calculations reveal that intercluster hydrogen bonding interactions augment a Zn−OH/Zn− O 2 COH fixation mechanism.

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