Table 3.

Computed (TDDFT-ωB97X-D/6 311 + + G(d, p)/PCM(PrOH)) photophysical properties of monomeric and aggregated models of NTA.

Model	ΔE / kcal/mol	E / eV	λ / nm	F	H/L: %
Absorption a
monomer	–	2.877	330	0.792	81.7
Fluorescence b
monomer	–	2.877	431	1.112	89.7
dimer 1	10.36	2.840	437	1.189	88.7
dimer 2	0.00	2.313	536	0.013	94.5
dimer 3	15.90	3.184	389	1.560	83.8
trimer 1	–	2.342	463	0.639	90.9