A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems or may have a triplet ground state, these results offer the first theoretical predictions for the singlet ground state and diradical character for oligoacenes. The nature of the ground states of these molecules arises from the disjoint nature of the NBMOs that are singly occupied in the diradical.
|Original language||English (US)|
|Number of pages||2|
|Journal||Journal of the American Chemical Society|
|State||Published - Jun 23 2004|
All Science Journal Classification (ASJC) codes
- Colloid and Surface Chemistry