Theoretical Study on the Aggregation Induced Emission of a Cyanostilbene Derivative

摘要

The aggregation-induced emission (AIE) of a cyanostilbene derivative, called CN-MBE, was studied theoretically by using electronic structure calculations, together with molecular dynamics (MD) simulations. The E-form of CN-MBE has been known to exhibit the AIE, which is non-emissive in dilute solutions but becomes highly emissive in solid or aggregated states; however, its Z-isoform is non-emissive even in a crystal.