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The enhanced sorption performance is for the first time attributed to an optimal pore size by increasing methyl group densities at the benzenedicarboxylate linker in [Ni<jats:sub>2<\/jats:sub>(BDC\u2010X)<jats:sub>2<\/jats:sub>DABCO] (BDC\u2010X=mono\u2010, di\u2010, and tetramethyl\u20101,4\u2010benzenedicarboxylate\/terephthalate; DABCO=1,4\u2010diazabicyclo[2,2,2]octane). Monte Carlo simulations and first\u2010principles density functional theory (DFT) calculations demonstrate the key role of methyl groups within the pore surface on the preferential SO<jats:sub>2<\/jats:sub> affinity over the parent MOF. The SO<jats:sub>2<\/jats:sub> separation potential by methyl\u2010functionalized MOFs has been validated by gas sorption isotherms, ideal adsorbed solution theory calculations, simulated and experimental breakthrough curves, and DFT calculations.<\/jats:p>","DOI":"10.1002\/anie.202105229","type":"journal-article","created":{"date-parts":[[2021,6,15]],"date-time":"2021-06-15T13:28:36Z","timestamp":1623763716000},"page":"17998-18005","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":170,"title":["Capture and Separation of SO<sub>2<\/sub> Traces in Metal\u2013Organic Frameworks via Pre\u2010Synthetic Pore Environment Tailoring by Methyl Groups"],"prefix":"10.1002","volume":"60","author":[{"given":"Shanghua","family":"Xing","sequence":"first","affiliation":[{"name":"Hoffmann Institute of Advanced Materials Shenzhen Polytechnic  7098 Liuxian Blvd, Nanshan District Shenzhen 518055 China"},{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Liang","sequence":"additional","affiliation":[{"name":"Hoffmann Institute of Advanced Materials Shenzhen Polytechnic  7098 Liuxian Blvd, Nanshan District Shenzhen 518055 China"},{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6458-1065","authenticated-orcid":false,"given":"Philipp","family":"Brandt","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Felix","family":"Sch\u00e4fer","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Theoretische Chemie und Computerchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Nuhnen","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tobias","family":"Heinen","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Istvan","family":"Boldog","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Anorganische Chemie und Strukturchemie Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf  40225 D\u00fcsseldorf Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jens","family":"M\u00f6llmer","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Nichtklassische Chemie e.V.  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