4.5 Article

Growth, crystal structure, Hirshfeld surface and vibrational properties of a new supramolecular hybrid material: (C4H7N2)2TeBr6

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POLYMER BULLETIN
卷 80, 期 1, 页码 829-846

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SPRINGER
DOI: 10.1007/s00289-021-04053-6

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X-ray diffraction; Crystal structure; Hirshfeld surfaces; FTIR-IR spectroscopy

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A novel tellurium (IV) hybrid compound with 2-methylimidazole crystal was successfully synthesized and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system with cell parameters a = 18.577(2)angstrom, b = 9.1497(10)angstrom, c = 13.5355(17)angstrom. The structure consists of [TeBr6](2-) anions surrounded by [C4H7N2](2+) cations, stabilized by hydrogen bonding contacts.
A novel tellurium (IV) hybrid compound with 2-methylimidazole was prepared. The crystal was grown by slow evaporation method from aqueous solutions at room temperature giving birth to a new compound with formula (C4H7N2)(2)TeBr6. The structure was determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C 2/c, with the following parameters: a = 18.577(2)angstrom, b = 9.1497(10)angstrom, c = 13.5355(17)angstrom, alpha = 90 degrees, beta = 123.835(5)degrees, gamma = 90 degrees and Z = 8. The structure was solved with a final R = 0.044 for 2783 independent reflections. The crystal arrangement consists of [TeBr6](2-) anions surrounded by [C4H7N2](2+) cations. The stability of the structure was ensured by hydrogen bonding contacts (N-H horizontal ellipsis Br) lengths that are in the range of 3.490-3.682 angstrom. The infrared spectra (FTIR) were recorded in the 4000-550 cm(-1), confirming the existence of vibrational modes that correspond to the organic and inorganic groups. The crystal packing was stabilized mainly by Br horizontal ellipsis H (73.6%) interactions. Hirshfeld surface calculations were conducted to further investigate intermolecular interactions, associated 2D fingerprint plots and enrichment ratio, revealing the quantitatively relative contribution of these interactions in the crystal packing.

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