Symmetric spirenes: promising building blocks for new generation opto-electronic materials.

Spiroconjugated hydrocarbons, and in particular spirenes, show unique properties among the numerous π-conjugated materials; they are quite rigid systems, with a subsequently small excitation reorganization energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and an efficient intramolecular through-space charge transport capability, leading to thermally-activated delayed fluorescence. In this work an efficient protocol for computing different properties of spirenes is described and validated.