A theoretical study on the molecular structure of new organic–inorganic bis-(4-acetylanilinium) tetrachloridozincate compound

Abstract

The FT-IR and FT-Raman vibrational spectra of bis-(4-acetylanilinium) tetrachloridozincate compound was recorded using PerkinElmer FT-IR 1000 spectrometer (400–4000 cm−1) and T-64000 Raman spectrometer (20–3500 cm−1). The optimized molecular geometry and vibrational frequencies were calculated by density functional theory using B3LYP method with 6-311+G(d,p) basis set. The theoretical wavenumbers spectra were scaled by multiple scaling factors. The calculated root-mean-square value showed a small difference between experimental and calculated modes that were interpreted by the intermolecular interactions in the crystal. A comparison of the Raman spectra of the compound with those of the free ligand [C8H9NO] showed a decrease in the wavenumber of the bands assigned to the stretching vibration of (NH3) group in the [C8H10NO]2[ZnCl4] compound due to the effect of the protonation of the nitrogen.