Unveiling the Photophysical Properties of Boron Heptaaryldipyrromethene Derivatives

Increased interest has been devoted to the discovery of multifunctional materials with desirable properties, as continuous performance enhancement of various devices mainly depends on high-performance materials. Now, density functional theory has become a powerful tool to design new materials and rationalize experimental observations. In this work, we explored the photophysical properties origin of chiral boron heptaaryldipyrromethene (heptaaryl-BODIPY), which has charming optoelectronic properties. At the same time, we designed the other five compounds on the basis of heptaaryl-BODIPY. The simulated electronic absorption and emission spectra of heptaaryl-BODIPY are in agreement with experimental ones, allowing us to reliably assign its electronic transition property. The designed compound 6 shows remarkably large first hyperpolarizability value up to 82.78×10^-30  esu. For this kind of compounds, their NLO response values associate with not only position but also electronic nature of substituent groups. Moreover, electron reorganization energies of compounds 1-4 are comparable to tris(8-hydroxyquinolinato)aluminium(III) which is a typical electron transport material. Intriguingly, the studied compounds are the excellent fluorescent probe materials from the standpoint of large Stokes shift and high emission efficiency. Our work enables an opportunity for understanding the relationship between microelectronic structure and macroscopic performance of BODIPY derivatives.