Adsorption behaviour of a CdII–triazole MOF for butan‐2‐one in a single‐crystal‐to‐single‐crystal (SCSC) fashion: the role of hydrogen bonding and C—H…π interactions. Issue 6 (29th May 2019)

• Record Type: Journal Article
• Authors: Wang, Jia; You, Tianchao; Wang, Teng; Liu, Qikui; Ma, Jianping; Jin, Guoxia
• Is Part Of: Acta crystallographica. Volume 75:Issue 6(2019)
• Page Start: 806
• Page End: 811
• Publication Date: 2019-05-29
• Subjects: metal–organic framework -- MOF -- hydrogen‐bonding interactions -- C—H…π interactions -- NMR spectroscopy -- solvent encapsulation -- self‐assembly -- crystal structure; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229619006788
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : A new host–guest system C4 H8 O@Cd‐MOF that encapsulates butan‐2‐one molecules was obtained via a single‐crystal‐to‐single‐crystal transformation and characterized by single‐crystal X‐ray diffraction, 1 H NMR, IR, TGA and powder X‐ray diffraction analysis. The specific binding sites for butan‐2‐one in the host were determined. Abstract : The adsorption behaviour of the Cd II –MOF {[Cd( L )2 (ClO4 )2 ]·H2 O (1 ), where L is 4‐amino‐3, 5‐bis[3‐(pyridin‐4‐yl)phenyl]‐1, 2, 4‐triazole, for butan‐2‐one was investigated in a single‐crystal‐to‐single‐crystal (SCSC) fashion. A new host–guest system that encapsulated butan‐2‐one molecules, namely poly[[bis{μ3 ‐4‐amino‐3, 5‐bis[3‐(pyridin‐4‐yl)phenyl]‐1, 2, 4‐triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate], {[Cd(C24 H18 N6 )2 ](ClO4 )2 ·1.5C4 H8 O} n, denoted C4 H8 O@Cd‐MOF (2 ), was obtained via an SCSC transformation. MOF2 crystallizes in the tetragonal space group P 43 21 2. The specific binding sites for butan‐2‐one in the host were determined by single‐crystal X‐ray diffraction studies. N—H…O and C—H…O hydrogen‐bonding interactions and C—H…π interactions between the framework, ClO4 − anions and guest molecules co‐operatively bind 1.5 butan‐2‐one molecules within the channels. The adsorption behaviour was further evidenced by 1 H NMR, IR, TGA and powder X‐ray diffraction experiments, which are consistent with the single‐crystal X‐ray analysis. A 1 H NMR experiment demonstrates that the supramolecular interactions between the framework, ClO4 − anions and guest molecules in MOF2 lead to a high butan‐2‐one uptake in the channel.