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Chitosan Catalyzed Novel Piperidinium Dicoumarol: Green Synthesis, X-ray Diffraction, Hirshfeld Surface and DFT
Mohammad Asad1,2, Muhammad Nadeem Arshad1,2, Mohammed Musthafa T N3
1Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
Abstract:
The novel piperidinium dicoumarol has been synthesized by the reaction of 3-formylchromone, 4-hydroxycoumarin, and piperidine under chitosan catalyzed solvent-free green conditions. FT-IR and NMR spectroscopy established the structure of dicoumarol, which was further confirmed by a single X-ray diffraction study. The single diffraction study has revealed the hydrogen bonding interactions, which were further validated by Hirshfeld surface analysis. Geometry optimizations of dicoumarol have been performed at the DFT level of theory by the B3LYP acting along with Gaussian 16, revision B.01 to calculate the geometric and electronic structure parameters.
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