Electronic and optical absorption properties of the derivatives of 1,3,4-Oxadiazole

The present data article report the electronic and optical properties such as ionization energy (IE), electron affinity (EA), energy gap between highest occupied and lowest unoccupied molecular orbitals (ΔEHOMO-LUMO) and maximum absorption wavelength (λmax) for mono- and disubstituted derivatives of 1,3,4-oxadiazole with electron-donating and -withdrawing substituents. For the mono substituted derivatives studied, the pyrrole substituted oxadiazole has the least value of ionization energy and nitro substituted oxadiazole has the highest value of electron affinity. Among the various disubstituted derivatives of oxadiazole, the one with the substitution of pyrrole as a donor moiety and nitro as an acceptor moiety showed remarkable optical properties suggesting their use in opto-electronic devices.