Molecular and crystal structure, optical properties and DFT studies of 1,4-dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene

Abstract

The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title molecule, which is based on a 1,4-distyryl-2,5-dimethoxybenzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π–π interactions. DFT calculations at the B3LYP/6–311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.

Keywords

• crystal structure
• dimethoxybenzene
• two-photon absorption
• hirshfeld surface
• dft calculations
• absorption and emission spectra