Synthesis, characterization and DFT study of 4H-benzo[h]chromene derivatives

► 4H-benzo[h]chromene derivatives have been synthesized and characterized. ► By density functional theory electronic and optical properties have been discussed. ► The stable tautomer corresponds to the amino-form structure 3b. ► HOMOs are delocalized on 4H-benzo[h]chromene; LUMOs localized on entire system. ► Absorption spectra in THF are in good agreement with the experimental evidence.