Ab initio study of opto electric properties of the molecules pyrimethamine and sulfadoxine

The optical and electrical properties of the molecules pyrimethamine and sulfadoxine in gas phase and in different mediums (water and ethanol) were calculated using density-functional theory at the B3LYP level and the Restricted Hartree–Fock (RHF) level by employing 6-311++G∗∗ basis set. The dipole moment, polarization density, the electric susceptibility, the refractive index, the dielectric constant and the magnitude of the displacement vector of these molecules have been calculated. Small values of polarization density, dielectric constant, magnitude of the displacement vector, high values of electric susceptibility, refractive index and small HOMO–LUMO energy gaps of these molecules show that, these molecules have very good opto electronic applications.