DFT treatment of some isomers of griseofulvin

Griseofulvin is an antifungal agent and is used to treat skin infections, fungal infections of the scalp, fingernails, and toenails etc. In the present study, various stereo/regio isomers of griseofulvin have been investigated within the constraints of density functional theory (DFT) at the levels of B3LYP/6-31+G(d,p) and partly B3LYP/6-31++G(d,p). All the isomers presently considered (in vacuum conditions) have exothermic heat of formation values and also possess favorable Gibbs free energy of formation values. In addition to that they are electronically stable structures. Various quantum chemical data have been collected and discussed including the HOMO, LUMO energies, and IR and UV-VIS spectra.