The one-photon absorption wavelength (nm) with oscillator strength (f) and dominant orbital transition(s) and fluorescence emission details, as obtained using TD-DFT calculations employing ω*B97XD functional and 6-31g(d) basis set in different solvents.

Molecules	Solvent medium	λ abs (S0 → S1) in nm	Dominant transition	λ F (S1 → S0) in nm
PPAB-1 (ω = 0.1069)	Acetonitrile	616.84 (f = 0.91)	H → L (98.10%)	677.51 (f = 1.31)
	Chloroform	626.18 (f = 0.95)	H → L (98%)	642.41 (f = 1.31)
	Toluene	629.36 (f = 0.97)	H → L (97.96%)	613.78 (f = 1.29)
PPAB-2 (ω = 0.1050)	Acetonitrile	643.30 (f = 1.18)	H → L (78.2%), [H−1] → L (17.6%)	738.0 (f = 1.71)
	Chloroform	643.91 (f = 1.20)	H → L (76.8%), [H−1] → L (19.2%)	685.0 (f = 1.7)
	Toluene	642.10 (f = 1.20)	H → L (76.56%), [H−1] → L (19.69%)	645.75 (f = 1.68)
PPAB-3 (ω = 0.1086)	Acetonitrile	610.76 (f = 0.81)	H → L (93.9%), [H−1] → L (3.1%)	673.83 (f = 1.11)
	Chloroform	616.83 (f = 0.85)	H → L (93.51%), [H−1] → L (3.53%)	642.41 (f = 1.03)
	Toluene	619.92 (f = 0.87)	H → L (93.4%), [H−1] → L (3.7%)	619.93 (f = 0.88)