Tuning the Atrazine Binding Sites in an Indium-Based Flexible Metal-Organic Framework

Yongwei Chen, Xuan Zhang, Haoyuan Chen, Riki J. Drout, Zhijie Chen, Mohammad Rasel Mian, Rodrigo R. Maldonado, Kaikai Ma, Xingjie Wang, Qibin Xia, Zhong Li, Timur Islamoglu, Randall Q. Snurr, Omar K. Farha*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Constructing flexible metal-organic frameworks (MOFs) with targeted properties is of high interest given their demonstrated potential as smart materials that undergo structural transformations in response to external stimuli. Herein, we report a flexible and interpenetrated indium-based MOF, NU-50, comprising four-connected [In(CO2)4]- nodes and tetracarboxylate pyrene-based ligands assembled in the pts topology. The flexible framework of NU-50 exhibits intricate structural transformations upon exposure to external stimuli, namely, guest solvent molecules and elevated temperatures. The high density of pyrene moieties throughout the interpenetrated framework offers numerous sites for the adsorption of highly conjugated guest molecules such as atrazine via π-πinteractions. As a result, NU-50 efficiently removes atrazine from water, achieving a maximum atrazine uptake capacity of 74 mg of atrazine per gram of NU-50. Molecular simulations reveal that the dynamic behavior of NU-50 involves the distortion of metal-ligand bonds, resulting in a narrow pore structure that affords effective adsorption of atrazine molecules in a sandwich-like geometry. Moreover, washing in acetone quickly regenerates the sorbent.

Original languageEnglish (US)
Pages (from-to)44762-44768
Number of pages7
JournalACS Applied Materials and Interfaces
Issue number40
StatePublished - Oct 7 2020


  • adsorption
  • atrazine removal
  • flexible framework
  • indium MOFs
  • π-πinteraction

ASJC Scopus subject areas

  • Materials Science(all)


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