title: Mapping of functional groups in metal-organic frameworks.
abstract: We determined the heterogeneous mesoscale spatial apportionment of functional groups in a series of multivariate metal-organic frameworks (MTV-MOF-5) containing BDC (1,4-benzenedicarboxylate) linkers with different functional groups--B (BDC-NH2), E (BDC-NO2), F [(BDC-(CH3)2], H [BDC-(OC3H5)2], and I [BDC-(OC7H7)2]--using solid-state nuclear magnetic resonance measurements combined with molecular simulations. Our analysis reveals that these methods discern between random (EF), alternating (EI and EHI), and various cluster (BF) forms of functional group apportionments. This combined synthetic, characterization, and computational approach predicts the adsorptive properties of crystalline MTV-MOF systems. This methodology, developed in the context of ordered frameworks, is a first step in resolving the more general problem of spatial disorder in other ordered materials, including mesoporous materials, functionalized polymers, and defect distributions within crystalline solids.
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720, USA.
authors.forename: Xueqian
authors.initials: X
authors.lastname: Kong
authors.forename: Hexiang
authors.initials: H
authors.lastname: Deng
authors.forename: Fangyong
authors.initials: F
authors.lastname: Yan
authors.forename: Jihan
authors.initials: J
authors.lastname: Kim
authors.forename: Joseph A
authors.initials: JA
authors.lastname: Swisher
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
authors.forename: Omar M
authors.initials: OM
authors.lastname: Yaghi
authors.forename: Jeffrey A
authors.initials: JA
authors.lastname: Reimer