. 2020 Sep 2;5(36):23039–23052. doi: 10.1021/acsomega.0c02766

Table 2. Computed Transition Energy (E), Maximum Absorption Wavelengths (λ_max), Oscillator Strengths (f_os), and Transition Nature of R and S1–S6 in eV Calculated at the DFT/MPW1PW91/6-31G (d,p) Level of Theory in the Solvent (Chloroform) Phase.

molecules	calculated λ_max (nm)	expected λ_max (nm)	E_x (eV)	f_os	major MO assignments^a
R	616.92, 463.64	610, 490	2.00	0.83	H → L + 1 (92%)
S1	565.64		2.19	0.99	H → L + 1 (94%)
S2	569.77		2.17	1.03	H → L + 1 (94%)
S3	624.34		1.98	0.82	H → L + 1 (94%)
S4	627.28		1.97	0.78	H → L + 1 (94%)
S5	698.77		1.77	0.50	H → L + 1 (95%)
S6	671.26		1.84	0.58	H → L + 1 (93%)

H = HOMO, L = LUMO.

Table 2. Computed Transition Energy (E), Maximum Absorption Wavelengths (λmax), Oscillator Strengths (fos), and Transition Nature of R and S1–S6 in eV Calculated at the DFT/MPW1PW91/6-31G (d,p) Level of Theory in the Solvent (Chloroform) Phase.