Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins

A density functional study is carried out on two 5,6,7-trioxygenated coumarins, which are known to be of interest in the treatment of leukemia. Geometric, vibrational, magnetic, and electronic properties of the molecules are reported and discussed. A topological analysis is accomplished to properly characterize intramolecular hydrogen bonds found in the two species. Moreover, the IR spectra of both molecules are recorded and assigned completely for the first time.