Key Role of End-Capping Groups in Optoelectronic Properties of Poly-p-phenylene Cation Radicals.

ABSTRACT: Poly-p-phenylenes (PPs) are prototype systems for understanding the charge transport in π-conjugated polymers. In a combined computational and experimental study, we demonstrate that the smooth evolution of redox and optoelectronic properties of PP cation radicals toward the polymeric limit can be significantly altered by electron-donating iso-alkyl and iso-alkoxy end-capping groups. A multiparabolic model (MPM) developed and validated here rationalizes this unexpected effect by interplay of the two modes of hole stabilization: due to the framework of equivalent p-phenylene units and due to the electron-donating end-capping groups. A symmetric, bell-shaped hole in unsubstituted PPs becomes either slightly skewed and shifted toward an end of the molecule in is

SUBMITTER: Talipov MR 

PROVIDER: S-EPMC4170815 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature