Bien C.E.Chen K.K.Chien S.-C.Reiner B.R.Lin L.-C.Wade C.R.Ho W.S.W.LI-CHIANG LIN2022-05-242022-05-242018https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054344948&doi=10.1021%2fjacs.8b06109&partnerID=40&md5=7837b4a56db02e3654d6b6697893a75dhttps://scholars.lib.ntu.edu.tw/handle/123456789/611479A Zn benzotriazolate metal-organic framework (MOF), [Zn(ZnO2CCH3)4(bibta)3] (1, bibta2- = 5,5′-bibenzotriazolate), has been subjected to a mild CH3CO2 -/HCO3 - 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 CO2 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-O2COH fixation mechanism. Copyright ? 2018 American Chemical Society.Carbon dioxideCarbonic anhydraseCrystalline materialsDensity functional theoryHydrogen bondsOrganometallicsTrace elementsAlpha-carbonic anhydraseFixation mechanismsHydrogen bonding interactionsLigand exchangesMetal organic frameworkMild temperaturesSpectroscopic dataThermal activationZinc compoundsbenzotriazolebiomimetic materialcarbon dioxidecarbonate dehydratasemetal organic frameworktriazole derivativezincchemistryenzyme active sitehydrogen bondisolation and purificationmolecular modelsynthesisBiomimetic MaterialsCarbon DioxideCarbonic AnhydrasesCatalytic DomainHydrogen BondingMetal-Organic FrameworksModels, MolecularTriazolesZinc[SDGs]SDG6journal article10.1021/jacs.8b061092-s2.0-85054344948