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

Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic complexes that display long-lived circularly polarized phosphorescence

“…Considering that specific solvent effects and vibronic contributions have not been taken into account in the calculations, the simulated UV-vis and ECD spectra (computed using time-dependent DFT (TDDFT) with PBE0//SDD/SV(P) and the continuum solvent model for toluene) 17 agree satisfactorily with the experimental data (Fig. 2; see also the Computational details section and Fig.…”