| Literature DB >> 15783185 |
Abstract
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.Entities:
Year: 2005 PMID： 15783185 DOI： 10.1021/ja042379l
Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419