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Crystalline γ-cyclodextrin metal organic framework nano-containers for encapsulation of benzaldehyde and their host–guest interactions

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Abstract

The nano-porous crystals of γ-cyclodextrin MOF (CDMOF) were synthesized and encapsulated with benzaldehyde. The host–guest interactions between CDMOF and benzaldehyde were analyzed using fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and molecular docking calculations. We observed that around 13% benzaldehyde was adsorbed by the CDMOF crystals, which was supported by TGA, FTIR, DSC and XRD. The preferred inclusion geometry was identified, and the strength of these interactions was recorded. A polar carbonyl group was identified as a docking site which leads to stabilization and complex formation with glucopyranose unit of CDMOF. It was observed that the binding energy for the complex is—4.04 kcal mol−1, which indicates that complex formation is thermodynamically favorable.

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Acknowledgements

Ajay Kathuria is thankful for the Orfalea funds for the release time.

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Authors and Affiliations

  1. Industrial Technology and Packaging, California Polytechnic State University, San Luis Obispo, CA, 93407, USA

    Ajay Kathuria, Youn Suk Lee & Joongmin Shin

  2. Department of Packaging, Yonsei University, Wonju, 220-710, South Korea

    Youn Suk Lee

  3. Materials Engineering, California Polytechnic State University, San Luis Obispo, CA, 93407, USA

    Mohsen Kivy

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  1. Ajay Kathuria
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Contributions

Authors conceptualized the study jointly. AK organized, coordinated, conducted thermal & diffraction spectroscopy studies, and led the manuscript writing. YSL contributed towards the encapsulation and electron microscopy studies. JMS contributed towards infrared spectroscopic experiments and analysis. MK led computational studies, host–guest interactions, and writing that section.

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Correspondence to Ajay Kathuria.

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Kathuria, A., Lee, Y.S., Shin, J. et al. Crystalline γ-cyclodextrin metal organic framework nano-containers for encapsulation of benzaldehyde and their host–guest interactions. J Incl Phenom Macrocycl Chem 102, 781–790 (2022). https://doi.org/10.1007/s10847-022-01158-x

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