. 2023 Nov 16;127(47):9895–9910. doi: 10.1021/acs.jpca.3c04277

Table 3. Vertical Wavelength (λ, nm) and the Oscillator Strengths (f) Contributing to S₀ → S₁ Electronic Transitions for Investigated Molecules, Computed by the TD-B3LYP/6-31g(d,p) Method in Methanol Solvent.

compounds	λ^abs,exp_max (nm)	f_max	major contribs (%)	minor contribs (%)
NBD-S₁	271	0.0095	H – 5 → L (94%)	H → L + 4 (3%)
	306	0.1295	H → L + 1 (96%)
	426	0.3622	H → L (98%)
	λ^abs,exp_max = 407 nm²⁵
NBD-S₂	265	0.0549	H – 6 → L (88%)	H → L + 4 (6%)
	300	0.1246	H → L + 1 (96%)
	409	0.3611	H → L (98%)
	λ^abs,exp_max = 400 nm²⁵
NBD-S₃	265	0.0464	H – 5 → L (81%)	H – 1 → L + 1 (8%), H → L + 2 (7%)
	304	0.1288	H → L + 1 (97%)
	415	0.3635	H → L (98%)
	λ^abs,exp_max = 414 nm²⁵
NBD-S₄	265	0.0474	H – 6 → L (86%)	H → L + 3 (6%)
	305	0.128	H → L + 1 (97%)
	415	0.3733	H → L (98%)
	λ^abs,exp_max = 411 nm²⁵

Table 3. Vertical Wavelength (λ, nm) and the Oscillator Strengths (f) Contributing to S0 → S1 Electronic Transitions for Investigated Molecules, Computed by the TD-B3LYP/6-31g(d,p) Method in Methanol Solvent.