Monomethoxy Isomers of Psoralen - DFT Treatment

Abstract

The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.