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    • Keywords


      Single crystal structure; DFT calculation; Hirshfeld surfaces; fingerprint analysis; docking simulation; DNA binding

    • Abstract


      This paper reports conformational studies of pyridazinone-based flexible dimer connected throughdiethylamine linker. The conformational studies have been done by X-ray crystal structure and DFT calculation.Further, after crystallization, the compound has shown two types of crystals, one is hydrated and anotherone is non-hydrated. The hydrated and non-hydrated crystals showed difference in their conformation due tothe presence of water in crystal lattice of hydrated crystal. The difference in their conformation has been provedby crystallographic studies, DSC curves and detailed analysis of Hirshfeld surfaces and fingerprint plots facilitatinga comparison of intermolecular interactions. Along with conformational studies, this compound alsoshowed DNA binding, as revealed in docking simulation studies.

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    • Dates

  • Journal of Chemical Sciences | News

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