https://orcid.org/0000-0001-9634-5166
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Abstract
The metacarboxyphenyl ammonium dihydrogenomonophosphate (C7H4NH3OOH) H2PO4 was synthesized and studied by a combination of single-crystal X-ray diffraction analysis, infrared, Raman vibrational spectroscopy, and density functional computation (DFT) calculation. This compound crystallizes in the monoclinic system, with the central space group P21/c. Its unit-cell dimensions are a = 12.9361 (7) (Å), b = 11.7735 (6) (Å), c = 6.5764 (4) (Å), β = 102.668° (2), and V = 977.22 (9) Å3.The structure determined gives a clear description of the hydrogen bonds connecting the hydrogen phosphate H2PO4– with the organic matrix. The atomic arrangement of this compound is built up by symmetric (H4P2O8)2– dimers anions formed by two (H2PO4)– via hydrogen bonding O1—H…O3. Each (H2PO4)– aggregates with cation through hydrogen bond interactions of O–H…O(P) and N–H…O(P) types. The bands observed in the infrared and Raman spectra of (C7H4NH3OOH) H2PO4 are assigned based on the results obtained in the literature and based on the computational group analyses performed in the factor group C2h. Besides, the optimal molecular geometry, harmonic vibration frequencies, infrared intensities, and Raman scattering activities were calculated using the DFT approach performed with the Gaussian 09 program using the hybrid function B3LYP combining the three Becke parameters and the Lee-Yang-Parr exchange-correlation function using the 6-311 + G(d,p) base set. The highest occupied molecular orbital–lowest unoccupied molecular orbital properties and geometries of this compound were determined and discussed. The results of the calculated structural parameters are generally in agreement with the experimental investigations. The computational infrared and Raman spectra of the reference compound have been constructed.