Aggregation-induced emission (AIE) is a phenomenon where
certain
molecules or materials become highly luminescent when they aggregate
or come together in a condensed state, such as a solid or a solution.
Moreover, new molecules which show AIE properties are designed and
synthesized for various applications like imaging, sensing, and optoelectronics.
2,3,5,6-Tetraphenylpyrazine (TPP) is one of the well-established examples
of AIE. Herein, 2,3,5,6-tetraphenyl-1,4-dioxin (TPD) and 2,3,4,5-tetraphenyl-4H-pyran-4-one (TPPO), which are old molecules with TPP similarity,
were studied, and new insights in terms of structure and aggregation-caused
quenching (ACQ)/AIE properties were gained by means of theoretical
calculations. Those calculations performed on TPD and TPPO aimed to
provide a better understanding of their molecular structures and how
they affect their luminescence properties. This information could
be used to design new materials with improved AIE properties or to
modify existing materials to overcome ACQ.