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. 2024 Feb 19;10(5):e26349. doi: 10.1016/j.heliyon.2024.e26349

Table 4.

Computed intersection λint and excitation λexc wavelengths in (nm), optical energy gap Egopt in (eV), and fluoresence quantum yield Φf of dimine product 4 at TD-DFT/B3LYP/6-31+G(d).

λint Egopt λexc Φf
Gas phase 511 2.43 400 0.13
Tetrachloromethane 529 2.34 0.15
Chloroform 548 2.26 0.17
Acetonitrile 568 2.18 0.18
Dimethylformamide 566 2.19 0.18
Dimethylsulfoxide 567 2.19 0.18
Ethanol 566 2.19 0.18
Heptane 526 2.36 0.15