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- W2900773886 abstract "A novel organic-inorganic hybrid material 2-carboxyanilinium hypophosphite was synthesized by slow evaporation. The crystal structure was determined by X-ray at room temperature in the centrosymmetric triclinic space group P-1 with the following parameters: a = 4.812 (7), b = 9.527 (16), c = 9.789 (14), α = 106.21 (13), β = 102.11 (12), γ = 90.69 (13), and Z = 2. The X-ray crystal structure of the title compound (C7H8NO2+. H2PO2−) show extensive stacking interactions, the anions and cations were associated via hydrogen bonding giving a one-dimensional network structure. In the former crystal, the cations, anions molecules are linked into layers by two types of hydrogen bonds: NH⋯O and OH⋯O. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compound were theoretically examined by the DFT/B3LYP method with the 6-31G (d,p) and 6-311G (d,p) basis sets. The FT-Raman and FT-IR spectra of the compound were determined and compared to the theoretical spectra. The results revealed that the deviation of the theoretical wavenumbers from the experimental values was very small." @default.
- W2900773886 created "2018-11-29" @default.
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- W2900773886 date "2019-03-01" @default.
- W2900773886 modified "2023-10-17" @default.
- W2900773886 title "Theoretical and experimental study of new hybrid compound rich in hydrogen bonding: 2-carboxyanilinium hypophosphite" @default.
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- W2900773886 doi "https://doi.org/10.1016/j.molstruc.2018.11.069" @default.
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