Abstract Two novel di-topic hybrid ligands, useful for the generation of coordination polymers, have been synthesized. These ligands feature an isoxazole ring in their central unit, and have as coordinating… Click to show full abstract
Abstract Two novel di-topic hybrid ligands, useful for the generation of coordination polymers, have been synthesized. These ligands feature an isoxazole ring in their central unit, and have as coordinating moieties a carboxylate group at one end of the central unit, and either a tetrazole or an imidazole at the other end. The structure of the hydrochloride monohydrate of the imidazole–acid has been established by single crystal X-ray diffraction. Molecular structure of the imidazole–acid was also investigated theoretically. The optimized molecular geometry was found to be in good agreement with the structure determined by single-crystal X-ray diffraction (RMSD = 0.2046 A). The experimental maximum electronic absorption band observed at 294 nm in DMSO was reasonably close to the theoretical wavenumber of 296 nm computed by TD-DFT method. The energy gap (HOMO-LUMO), atomic charges distribution, mapped electrostatic potential; dipole moment, reactive descriptors, and calculated vibrational frequencies for the ligand were determined and discussed.
               
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