Analysis of vibrational wavenumbers and modes of Milrinone molecule by eperimental and quantum chemical calculation methods

In this research, for the two known tautomers of the Milrinone molecule which is used as a drug in the intravenous treatment of congestive heart failure, structural and vibrational analysis have been performed using Density Functional Theory (DFT) in theoretical calculations and experimentally by using Infrared and Raman spectrometers. For both tautomers of the molecule, the optimized structures have been obtained by scanning the angles that can mostly affect their structures. Anharmonic corrections have been done on harmonic wavenumbers of the minimum energy tautomer (-keto form) of the molecule. "Dual scaling factor" method also has been applied to both tautomers. With the help of these improved wavenumbers, assignments of the bands in FT-IR and FT-Raman spectra have been carried out.