. 2023 Jan 27;8(5):4767–4781. doi: 10.1021/acsomega.2c06877

Table 2. Calculated E (Transition Energy), f_os (Oscillator Strengths), λ_max (Maximum Absorption Wavelengths), and Transition Natures of FUIC and FUIC-1–FUIC-6 in eV at DFT/MPW1PW91/6-31G(d,p) Functional in Chloroform (Solvent).

molecules	calculated λ_max (nm)	expected λ_max (nm)	E_x (eV)	f_os	major MO assignments^a
FUIC	780.01	799²⁴	1.59	3.48	H → L (97%)
FUIC-1	792.98		1.56	3.56	H → L (96%)
FUIC-2	846.12		1.46	3.31	H → L (96%)
FUIC-3	803.26		1.54	3.42	H → L (96%)
FUIC-4	817.72		1.51	3.38	H → L (96%)
FUIC-5	788.79		1.57	3.62	H → L (97%)
FUIC-6	862.31		1.43	2.88	H → L (96%)

H = HOMO; L = LUMO.

Table 2. Calculated E (Transition Energy), fos (Oscillator Strengths), λmax (Maximum Absorption Wavelengths), and Transition Natures of FUIC and FUIC-1–FUIC-6 in eV at DFT/MPW1PW91/6-31G(d,p) Functional in Chloroform (Solvent).