Study on spectroscopic and quantum chemical calculations of levosimendan

Bahçeli, Semiha ; Gökce, Halil

Abstract

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.

Keyword(s)

Levosimendan; FT-IR, Micro-Raman spectra;  UV-vis Spectra; DFT method.


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