Electronic Structures and Properties of Twisted Polyacenes
- 1 March 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 127 (12) , 4162-4163
- https://doi.org/10.1021/ja042379l
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.Keywords
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