Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study

Abstract

In this work, we report a combined experimental and theoretical study of aluminum phthalocyanine chloride (AlPcCl). The FT-IR and Raman spectra of AlPcCl were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31g and B3LYP/6-311g to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties.All the observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds.The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.