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Herein, we report the construction of a hydrogen\u2010bonded 3D framework, {[Zn(hfipbba)(MA)]\u22c53\u2009DMF}<jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> (hfipbba=4,4\u2032\u2010(hexaflouroisopropylene)bis(benzoic acid)) (HbMOF<jats:bold>1<\/jats:bold>) utilizing Zn<jats:sup>II<\/jats:sup> center, a partially fluorinated, long\u2010chain dicarboxylate ligand (hfipbba), and an amine\u2010rich melamine (MA) co\u2010ligand. Interestingly, the framework possesses two types of 1D channels decorated with CO<jats:sub>2<\/jats:sub>\u2010philic (\u2212NH<jats:sub>2<\/jats:sub> and \u2212CF<jats:sub>3<\/jats:sub>) groups that promote the highly selective CO<jats:sub>2<\/jats:sub> adsorption by the framework, which was supported by computational simulations. Further, the synergistic involvement of both Lewis acidic and basic sites exposed in the confined 1D channels along with high thermal and chemical stability rendered HbMOF<jats:bold>1<\/jats:bold> a good heterogeneous catalyst for the highly efficient fixation of CO<jats:sub>2<\/jats:sub> in a reaction with terminal\/internal epoxides at mild conditions (RT and 1\u2005bar CO<jats:sub>2<\/jats:sub>). Moreover, in\u2010depth theoretical studies were carried out using periodic DFT to obtain the relative energies for each stage involved in the catalytic reaction and an insight mechanistic details of the reaction is presented. Overall, this work represents a rare demonstration of rational design of a porous Zn<jats:sup>II<\/jats:sup> MOF incorporating multiple functional sites suitable for highly efficient fixation of CO<jats:sub>2<\/jats:sub> with terminal\/internal epoxides at mild conditions supported by comprehensive theoretical studies.<\/jats:p>","DOI":"10.1002\/chem.202002688","type":"journal-article","created":{"date-parts":[[2020,8,7]],"date-time":"2020-08-07T05:07:11Z","timestamp":1596776831000},"page":"17445-17454","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":65,"title":["Rational Design of a Zn<sup>II<\/sup> MOF with Multiple Functional Sites for Highly Efficient Fixation of CO<sub>2<\/sub> under Mild Conditions: Combined Experimental and Theoretical Investigation"],"prefix":"10.1002","volume":"26","author":[{"given":"Rajesh","family":"Das","sequence":"first","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Ropar  Rupnagar 140001 Punjab India"}]},{"given":"D.","family":"Muthukumar","sequence":"additional","affiliation":[{"name":"Department of Chemistry SRM Institute of Science and Technology  Kattankulathur 603203 Chennai Tamil Nadu India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0165-3305","authenticated-orcid":false,"given":"Renjith S.","family":"Pillai","sequence":"additional","affiliation":[{"name":"Department of Chemistry SRM Institute of Science and Technology  Kattankulathur 603203 Chennai Tamil Nadu India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4271-6424","authenticated-orcid":false,"given":"C. 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