A theoretical study on the molecular structure and vibrational (FT-IR and Raman) spectra of new organic-inorganic...

Tetrapropylammoniumchloride was used as a ligand for the synthesis of the new organic-inorganic compound bis-tetrapropylammoniumhexachlorostannate. Vibrational study in the solid state was performed by FT-IR of the free Tetrapropylammoniumchloride ligand (TPACL) and by FT-IR and FT-Raman spectroscopies of the [N(C3H7)4]2SnCl6 compound. The comparative analysis of the Infrared spectra of the title compound with that of the free ligand was discussed. The structure of the [N(C3H7)4]2SnCl6 compound was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained by B3LYP/LanL2MB basis are in much better agreement with the experimental data than those obtained by B3LYP/LanL2DZ. The vibrational frequencies were evaluated using density functional theory (DFT) with the standard B3LYP/LanL2MB basis, and were scaled using various scale 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.