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- W4210582852 abstract "Abstract In the past two decades various N-heterocyclic carboxylate coordination compounds have been synthesized with intriguing architectures and potential applications as functional materials. In this regard, two novel calcium coordination compounds [Ca(2,6-Hpdc) 2 (H 2 O) 2 ] 1 and [Ca 2 (2,3-pdc) 2 (H 2 O) 6 ] n 2 (where 2,6-H 2 pdc = 2,6-pyridinedicarboxylic acid and 2,3-H 2 pdc = 2,3-pyridinedicarboxylic acid) were grown at room temperature. The compounds were characterized using elemental analysis, Fourier Transform infrared (FT-IR) spectroscopy, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray crystallographic analysis. Compounds 1 and 2 crystallize in orthorhombic space group Pccn and monoclinic space group Pc , respectively. The structures of both compounds are stabilized by a network of hydrogen bonds arising from coordinated water molecules and carboxylate groups. Computational analysis revealed that compound 1 has a large energy gap (9.221 eV) suggesting high excitation energies and chemical hardness making it a better electron acceptor while compound 2 displayed a smaller energy gap (5.156 eV) which is indicative of a softer molecule with better polarizability and reactivity." @default.
- W4210582852 created "2022-02-08" @default.
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- W4210582852 date "2022-01-27" @default.
- W4210582852 modified "2023-09-26" @default.
- W4210582852 title "Calcium coordination compounds of dipicolinic and quinolinic acids: synthesis, characterization, crystal structures and DFT studies" @default.
- W4210582852 doi "https://doi.org/10.21203/rs.3.rs-1251688/v1" @default.
- W4210582852 hasPublicationYear "2022" @default.
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