Table 4.

Computed lowest electronic transitions of BPhTCs 2a-2g obtained by TDDFT ωB797X-D/DGDZVP, CPCM model in THF. Wavelength of absorption (λ_abs) in nm, energy (E) in eV, oscillation strength (OS, f), and MO character (% probability).

Compound	λab / nm	E/eV	OS (ƒ)	MO Character (%)
2a	431.11	2.8759	0.5524	H→L (96 %)
2b	431.61	2.8726	0.5478	H→L (96 %)
2c	431.49	2.8734	0.5447	H-1→L (96 %)
2d	431.73	2.8718	0.5492	H→L (96 %)
2e	431.75	2.8717	0.5490	H→L (96 %)
2f	431.69	2.8721	0.5471	H→L (96 %)
2g	431.53	2.8731	0.5479	H→L (96 %)