Spectroscopic elucidation, quantum chemical computations (FMO, HOMO–LUMO, MEP, NLO), and biological activity on some novel heterocyclic compounds using 3-substituted-6,8-dimethylchromones

The chemical transformations of substituted chromones 1a–c were examined toward some nucleophiles namely dimedone (R1), 4-hydroxycoumarin (R2) and 4-hydroxy-1-methylquinolin-2(1H)-one (R3). DFT computation at the B3LYP/6-311 G(d,p) level of theory was used to perform the theoretical computations for the produced compounds. HOMO and LUMO analyses were performed to determine the electronic charge distribution and reactivity of the molecules. Molecular electrostatic potential (MEP) surface analysis was utilized to predict the molecule’s reactive sites. Moreover, the studied compounds showed NLO characteristics, where they have first order hyperpolarizability greater than urea. In addition, the GIAO method was used to estimate the ¹H-NMR and ¹³C-NMR chemical shifts; and the findings were compared with experimental values. Testing the generated compounds for antibacterial and anticancer activities revealed varied degrees of inhibitory effect. According to the Lipinski, Veber, and Egen rules, these compounds exhibit physicochemical properties.