Photophysical and Chiroptical Properties of Metal–Organic Helicenic Systems: Experiment vs. Theory

Metal–organic systems incorporating helicene moieties have been attracting growing attention, because they combine large-magnitude chiroptical properties with additional appealing features such as redox activity and phosphorescence. This chapter provides an overview of experimental and theoretical advances regarding the photophysical and optical activity (OA) of metal-helicene derivatives. In particular, representative joint experimental-computational case studies are presented, including multihelicenic assemblies, redox- and acid-/base-triggered chiroptical switches, and transition-metal-based helicenic phosphors. The focus is on calculated results with the aim to demonstrate the importance of quantum-chemical calculations in affording the basis for interpreting measured data and understanding the factors responsible for any observed trends, and, ultimately, in providing new insights into corresponding structure–property relationships in such systems.