Abstract
The electron density and conductivity studies of 2,5-diphenyl-1,3,4-oxadizole organic light emitting diode (OLED) based molecule have been calculated from the quantum chemical calculations and combined with the Bader's AIM theory. Density functional theory calculations with B3LYP/aug-cc-PVDZ basis sets was used to determine ground state gas space molecular geometries (bond lengths and bond angles), electron density and bonding features of this molecule. The electron densities at the bond critical point (BCP) of aromatic Car–Car bonds are much stronger than the other bonds in the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The HOMO–LUMO gap calculated from quantum chemical calculations has been compared with the value calculated from the density of states. The negative electrostatic potential (ESP) is concentrated solely around the N atoms, whereas in the rest of the region a positive ESP to dominate.
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