Understanding the Excited State Photophysics of Pyrrolopyrrole-Dione Isomers and Derivatives Using Time-Dependence Density Functional Theory

Abstract

The ability to understand and predict excited state photophysics is vital for the development of photo- and electroluminescence materials, as well as light harvesting materials and photodynamic therapy. Herein, we demonstrate that single determinant time-dependent density functional theory can be computationally cost-effective and has the ability to explain both experimental singlet and triplet dynamics of pyrrolo[3,4-[Formula: see text]]pyrrole-1,4-dione and pyrrolo[3,2-b]pyrrole-2,5-dione isomers with intriguing photophysical properties. We also used the methodology to predict the photophysical properties of pyrrolo[3,4-c]pyrrole-1,3-dione and a hypothetical hybrid pyrrolo[3,4-b]pyrrole-2,4-dione isomers.