Fig. 6: Photophysical properties and state energy diagrams of dBO-PAHs. | Nature Communications

Fig. 6: Photophysical properties and state energy diagrams of dBO-PAHs.

From: Double boron–oxygen-fused polycyclic aromatic hydrocarbons: skeletal editing and applications as organic optoelectronic materials

Fig. 6

a–f Comparison of room-temperature PL spectra in dichloromethane, as well as 77 K PL and phosphorescent spectra in 2-MeTHF of BO1a, BO1d, BO1e, BO4a, BO5, and BO6, along with corresponding ultralong organic phosphorescence (UOP) photographs at 77 K in THF; the corresponding 77 K phosphorescent lifetime (τP) is shown in the inset. g Comparison of PL decay curves of BO1d, BO2, BO3a, BO4a, BO5, and BO6 at 77 K in 2-MeTHF upon excitation at their corresponding first phosphorescent peak. h, i TD-DFT-calculated singlet and triplet energy levels, and main transition configurations of BO1a and BO6 obtained at the B3LYP/6-31 G(d) level based on the optimized S0 geometry; as well as spin-orbit coupling (SOC) matrix elements between S1 and Tn states of BO1a and BO6 evaluated using PySOC at the B3LYP/6-31 G(d,p) level. RT room temperature, PL photoluminescence spectrum, Phos phosphorescence spectrum, THF tetrahydrofuran, 2-MeTHF 2-methyltetrahydrofuran, ISC intersystem crossing, IC internal conversion, ξ SOC value, ΔE energy gap, H HOMO, L LUMO.

Back to article page