Electronic structrure and optoelectronic properties of 4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

The molecular structure, electric parameters and optoelectronic properties of 4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate have been theoretically studied. We used the RHF and DFT (PBE1PBE, MPW1PW91, B3PW91 and B3LYP) approach to calculate the optimized parameters, molecular structure, electric parameters and optoelectronic properties of the tilted compound with cc-pVDZ basis set. The larger the HOMO-LUMO energy gap, the harder and more stable (less reactive) the compounds. The lowest value (3.78eV) is shown in B3LYP is most stable and the highest value (8.81eV) in RHF is least stable. The effect of correlation decreased the value of HOMO-LUMO energy. Our results suggest that this molecule have potential applications as linear and nonlinear optical materials. Due to the large hyperpolarizability of this molecule, we think that these molecules have potential applications in thoptoelectronic and can be a promising material for optical limiting applications.