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. 2026 Sep 25. Online ahead of print. doi: 10.1039/d6ra07055h

Table 5. Maximum absorption (λmaxabs in nm), emission (λmaxem in nm), Stokes shift (ΔλSt in nm), excitation energy (Eex in eV), oscillator strength (f), light-harvesting efficiency (LHE), radiative lifetime (τ in ns), major transitions, and CI coefficients of investigated molecules in gas, ethanol, toluene and chloroform phase.

Phase Complex λ max λ max ΔλSt E ex f LHE τ Major transition CI (%)
Gas REF 336.07 — — 3.36 0.58 0.74 0.23 H − 1 → L 86
M1 669.03 847.34 178.31 1.85 0.77 0.83 1.17 H → L + 1 74
M2 703.74 846.33 142.59 1.76 1.17 0.93 0.78 H → L + 1 96
M3 716.88 845.08 128.20 1.73 1.16 0.93 0.82 H → L + 1 98
M4 732.51 848.70 116.19 1.69 1.20 0.94 0.85 H → L + 1 98
M5 763.64 883.92 120.28 1.62 1.35 0.95 0.82 H → L + 1 99
M6 553.23 606.34 53.11 2.24 1.03 0.91 1.10 H − 4 → L 86
Ethanol REF 341.47 — — 3.63 0.74 0.82 0.15 H − 1 → L 92
M1 673.09 736.36 63.27 1.84 0.91 0.88 0.49 H → L + 1 89
M2 810.50 828.24 17.74 1.53 1.18 0.93 0.54 H → L + 1 95
M3 822.07 840.36 18.29 1.51 1.22 0.94 0.54 H → L + 1 95
M4 840.08 855.07 14.99 1.48 1.28 0.95 0.54 H → L + 1 96
M5 853.80 866.13 12.33 1.45 1.47 0.97 0.48 H → L + 1 98
M6 888.29 890.34 2.05 1.40 0.99 0.90 0.78 H → L + 1 87
Toluene REF 343.82 — — 3.61 0.74 0.82 0.16 H − 1 → L 93
M1 748.74 809.06 60.32 1.66 1.07 0.92 0.51 H→L + 1 93
M2 781.81 800.80 18.99 1.59 1.44 0.96 0.41 H → L + 1 98
M3 795.73 813.18 17.45 1.56 1.44 0.96 0.43 H → L + 1 98
M4 815.33 831.54 16.21 1.52 1.47 0.97 0.44 H → L + 1 99
M5 842.29 854.05 11.76 1.47 1.63 0.98 0.42 H → L + 1 99
M6 859.81 862.55 2.74 1.44 1.21 0.94 0.60 H → L + 1 98
Chloroform REF 342.97 — — 3.62 0.75 0.82 0.15 H − 1 → L 93
M1 769.56 836.8 67.2 1.61 0.91 0.88 0.63 H → L + 1 91
M2 797.94 815.1 17.2 1.55 1.34 0.95 0.46 H → L + 1 97
M3 811.10 828.2 17.1 1.53 1.36 0.96 0.47 H → L + 1 98
M4 830.55 845.5 15.0 1.49 1.41 0.96 0.48 H → L + 1 98
M5 851.48 862.5 11.0 1.46 1.58 0.97 0.45 H → L + 1 99
M6 878.14 880.1 2.0 1.41 1.17 0.93 0.64 H → L + 1 98