Electronic structures and properties of twisted polyacenes.
The effects of twisting on the electronic structures and properties of polyacenes were studied computationally using DFT methods. Singlet-triplet and HOMO-LUMO gaps and vertical S0-S1 transition energies are marginally affected as a function of end-to-end twist angle. The large twist induced by the phenyl substituents in 9,10,11,20,21,22-hexaphenyltetrabenzo[a,c,l,n]pentacene has little influence on its electronic structure.
Norton
Joseph E
JE
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
Houk
K N
KN