Impact of Molecular Contortion on Photophysics and Photostability in Functionalized Pentacenes

ABSTRACT

Functionalized acenes are of interest for photonics applications, including singlet fission‐enhanced solar energy. In this work, we study the photophysics of a pentacene derivative that features a contorted structure due to the interactions of solubilizing side chains, and compare it to an isomeric pentacene with similar functional groups but lacking the core twisting feature. Density functional theory calculations are used to establish the impact of core torsion and functional group contributions to the optical properties of the acenes. Transient absorption spectroscopy identifies short excited‐state lifetimes in solution that contribute to enhanced photostability of the contorted pentacene.