CPL calculations of [7]helicenes with alleged exceptional emission dissymmetry values

Any device based on materials exhibiting circularly polarized luminescence (CPL) requires a high degree of circular polarization, quantified through the dissymmetry factor g(lum) and related quantities such as the CPL brightness. However, maximizing |g(lum)| is not an easy task. For a given chiral scaffold, for example, helicenes, g(lum) is usually confined below a certain threshold (e.g. 10(-3)-10(-2)). Computational tools able to predict dissymmetry values in an accurate way are therefore of utmost importance. Intrigued by exceptionally high |g(lum)| values reported for two 1,1 & PRIME;-bitriphenylene-based [7]helicenes, we tested time-dependent density functional theory (TD-DFT) including solvation effects in predicting these large g(abs) and g(lum) values, in comparison with a reference [7]helicene. The quality of our results is discussed in comparison with a literature dataset.