Study of some properties of quinone derivatives from quantum chemical calculations

Abstract

The electronic energies, electronic structures and the linear and non linear optical properties of some Quinone derivative have been calculated by adopting the LDA and GGA approximations for the exchange–correlation potential within the MP2 and DFT methods. These properties were equally determined using the RHF method. The calculated electronic structures show that the molecules have energy band gaps (Eg) less than 2 eV. The work functions and some optical constants such as the refractive index, reflectivity, electrical susceptibility, optical conductivity, thermal conductivity, dipole moment, average polarizability and hyperpolarizability have been calculated. The dielectric constants, ionization potentials, electron affinities, electronegativities, hardness and total electronic energies have also been calculated. Most of the results show that the molecules could have potential applications as semiconductor components, nonlinear optical materials, and possible building materials for molecular electronics and photonic devices.