FT-IR and Raman spectra and vibrational investigation of bis (4-acetylanilinium) hexachlorostannate using DFT (B3LYP) calculation

•The [C8H10NO]2 SnCl6 compound has been synthesized by evaporation of aqueous solutions in a molar ratio 2:1.•The free 4-acetylanilinium ligand was analyzed by FT-R and the [C8H10NO]2SnCl6 compound by FT-IR and FT-Raman spectroscopies.•The optimized [C8H10NO]2 SnCl6 molecular geometry was calculated using DFT/B3LYP/ LanL2DZ and B3LYP/ LanL2MB basis set.•The vibrational frequencies were calculated using DFT/B3LYP/ LanL2DZ basis set and show a good agreement with experimental results.•The comparison of the Raman spectrum of the free 4-acetylanilinium ligand with that of compound was discussed.

4-acetylanilinium was used as a ligand for the synthesis of the organic/inorganic compound bis (4-acetylanilinium) hexachlorostannate. Vibrational study in the solid state was performed by FT-Raman of the free 4-acetylanilinium ligand C8H9ON+ and by FT-IR and FT-Raman spectroscopies of the [C8H10NO]2 SnCl6 compound. The comparative analysis of the Raman spectra of the title compound with that of the free ligand was discussed. The structure of the [C8H10NO]2SnCl6 was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/LanL2DZ basis are in a better agreement with the experimental data reported by Song et al. (2011) [1] than those obtained by B3LYP/LanL2MB basis. The vibrational frequencies are calculated using density functional theory (DFT) with the B3LYP/LanL2DZ basis, and scaled by various factors. Root mean square (RMS) value was calculated and the small difference between experimental and calculated modes has been interpreted by intermolecular interactions in the crystal.

Graphical abstractOptimized by B3LYP/LanL2DZ of the asymmetric unit of a [C8H10NO]2 SnCl6 compound,Figure optionsDownload full-size imageDownload as PowerPoint slide