Fig. 8: Optical and electronic properties of 5–10. | Nature Communications

Fig. 8: Optical and electronic properties of 5–10.

From: Synthesis, conformational control, and photothermal application of helically twisted 3,6-carbazole-based porphyrinoids and mono-palladium complex

Fig. 8: Optical and electronic properties of 5–10.

a UV/vis-NIR absorption spectra of 5, 6-1, 7, 8-1, and 9 recorded in dichloromethane. ε: molar extinction coefficient. b Absorption spectra of 6-2 and 8-2 (the dominant conformer is in parentheses) recorded in pyridine (dotted) and toluene (solid), and 10 recorded in DCM. c CD spectra of enantiomeriched 6-1 (n-hexane/ethanol = 97/3, v/v) and 10 (dichloromethane) recorded at 298 K. d Orbital correlation diagrams and compositions of the S0 → S1 transitions for 6-1 and 10. Theoretical calculations were performed at the B3LYP/6-31 G(d,p)+Lanl2dz (for Pd) level. HOMO (H): highest occupied molecular orbital; LUMO (L): lowest unoccupied molecular orbital; S0: the ground singlet state; S1: the first excited singlet state.

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