000200712 001__ 200712
000200712 005__ 20190316235953.0
000200712 0247_ $$2doi$$a10.1021/jp401920y
000200712 022__ $$a1932-7447
000200712 037__ $$aARTICLE
000200712 245__ $$aMail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules
000200712 260__ $$bAmerican Chemical Society$$c2013
000200712 269__ $$a2013
000200712 336__ $$aJournal Articles
000200712 520__ $$aMetal-organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface areas and tunable structures. MOF-5 is perhaps the archetypal MOF; in particular, many isoreticular analogues of MOF-5 have been synthesized, comprising alternative dicarboxylic acid ligands. In this contribution we introduce a new set of hypothesized MOF-5 analogues, constructed from commercially available organic molecules. We describe our automated procedure for hypothetical MOF design, comprising selection of appropriate ligands, construction of 3D structure models, and structure relaxation methods. 116 MOF-5 analogues were designed and characterized in terms of geometric properties and simulated methane uptake at conditions relevant to vehicular storage applications. A strength of the presented approach is that all of the hypothesized MOFs are designed to be synthesizable utilizing ligands purchasable online. © 2013 American Chemical Society.
000200712 700__ $$aMartin, Richard L.
000200712 700__ $$aLin, Li-Chiang
000200712 700__ $$aJariwala, Kuldeep
000200712 700__ $$0248290$$aSmit, Berend$$g242254
000200712 700__ $$aHaranczyk, Maciej
000200712 773__ $$j117$$q12159−12167$$tThe Journal of Physical Chemistry C
000200712 8564_ $$uhttp://pubs.acs.org/doi/pdfplus/10.1021/jp401920y$$zURL
000200712 8564_ $$s411465$$uhttps://infoscience.epfl.ch/record/200712/files/Martin-2013-Mail-Order%20Metal%E2%80%93Org.pdf$$yn/a$$zn/a
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000200712 937__ $$aEPFL-ARTICLE-200712
000200712 973__ $$aOTHER$$rREVIEWED$$sPUBLISHED
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