Oligoacenes: theoretical prediction of open-shell singlet diradical ground states.
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.
Bendikov
Michael
M
Department of Chemistry and Biochemistry and Exotic Materials Institute, University of California, Los Angeles, California 90095-1569, USA. bmichael@chem.ucla.edu
Duong
Hieu M
HM
Starkey
Kyle
K
Houk
K N
KN
Carter
Emily A
EA
Wudl
Fred
F