Abstract:
The crystal structure of novel organic-inorganic hybrid material 2-carboxyanilinium hypophosphite has been determined using X ray diffraction data. We also determined the structure using theoretical calculations to establish the configuration and stable conformation of the compound. The compound crystallizes in the triclinic system with space group P-1 and cell parameters: a = 4.812 (7)Å, b = 9.527 (16)Å, c = 9.789 (14) Å, α = 106.21 (13)°, β = 102.11 (12)° , γ = 90.69 (13)°, V = 420.43 Å3 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: N-H…O and O-H…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 FTRaman and FT-IR spectra of the compound were determined and compared to the experimental spectra
that show a good agreement. A population analysis was done, electron density analysis, molecular dipole moment, FOM.
