Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors

- Visualize intramolecular π-π interactions in the π-stacked molecules.
- ortho-substituted steric effect make diarylfluorenes curved conformation.
- The π-stack-substitution change the energy level of HOMOs and LUMOs.
- Strong attractive interactions lie in the middle area of substituents.