Fig. 4: Extrapolation of experimental and computational transition energies.
From: Optical gap and fundamental gap of oligoynes and carbyne

a Plot of the energies of the experimentally determined S0 → Sn (main) transitions and the S0 → S2/3 (weakly allowed) transitions against the inverse number of carbon–carbon triple bonds 1/n for Glu[n] in DCM and Tr*[n] in hexane (open symbols: values for Tr*[n] | from the literature)17. b Plot of the energies of the computationally determined S0 → Sn (main), S0 → S2/3 (weakly allowed), as well as S0 → S1 (forbidden) transitions against the inverse number of carbon–carbon triple bonds 1/n for Glu[n] in DCM and Tr*[n] in hexane. The saturation values have been determined by linear extrapolation to the Glu[n] data (solid lines) and the Tr*[n] data (dashed lines). Source data are provided in the Source Data file.