Study on spectroscopic and quantum chemical calculations of levosimendan

In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C₁₄H₁₂N₆O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state. The calculated vibrational results are found to be good agreement with experimental data. (author)