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.
|Number of pages||10|
|Journal||Journal of Inclusion Phenomena and Macrocyclic Chemistry|
|Publication status||Published - 2022 Oct|
Bibliographical noteFunding Information:
Ajay Kathuria is thankful for the Orfalea funds for the release time.
© 2022, The Author(s), under exclusive licence to Springer Nature B.V.
All Science Journal Classification (ASJC) codes
- Food Science
- Condensed Matter Physics