Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene

The absorption spectrum of 1,2,4,5-tetrakis(phenylethynyl)benzene is investigated with the time-dependent density functional theory. A preliminary methodological study reveals that a doubly-polarized basis set on the carbon atoms as well as the inclusion of a solvent model, are compulsory for excited-state calculations giving a balanced description of the spectral patterns. It turns out that the CAM-B3LYP functional successfully reproduces the experimental features.