Aggregation effects on photophysical properties of NBN-doped polycyclic aromatic hydrocarbons: a theoretical study
Yi Zeng, Junfang Yang, Xiaoyan Zheng
Abstract
state of NBN-6 demonstrates redshifted emission spectra in contrast to those of NBN-5. We confirmed that NBN-6 in dilute solution is more flexible than NBN-6 in aggregated states. After aggregation, the fluorescent quantum efficiency (FQE) of NBN-6 increases significantly with the nonradiative decay constants decreasing by 2-4 orders of magnitude, because the dense molecular packing in the aggregated state could effectively suppress the out-of-plane rotation and distortion of the phenyl-ring at the boron position, indicating its AIE feature. While the photophysical properties of conjugated NBN-5 with high rigidity are independent of the environment, showing bright emission in both solution and solid states, consistent with the experimental results. Our theoretical protocol is general and applicable to other doped PAHs, thus laying a solid foundation for the rational design of advanced materials.