Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules

In this research, the BODIPY molecule was selected; and based on its structure, using a different number of BODIPY molecules connected to each other, novel oligomers with significant electrical and optical properties were designed. After structural optimization, the frequency analysis and cohesive energy calculations were done to ensure the oligomers' stability. The electronic properties of the designed oligomers were studied; and it was shown that by increasing the numbers of BODIPY molecules in designed structures, their E_g was narrowed. Finally, it was shown that by increasing the numbers of BODIPY molecules in oligomers, a great improvement in optical properties such as increasing the number of absorption lines and intensity of them was observed. Among the designed oligomers, two di- and tri-BODIPY molecules have substantial optical properties with intense absorption lines in visible and near-infrared regions.