Fig. 8: UV–vis–fluorescence spectra and HOMO-LUMO orbitals.
From: A case of antiferrochirality in a liquid crystal phase of counter-rotating staircases
a UV–vis and fluorescence emission spectra and b HOMO and c LUMO orbital isosurfaces of FO16. d UV–vis, e HOMO, and f LUMO orbitals of FCN16. Spectra are recorded during cooling from isotropic phase. FO16 emission is excited at 420 nm. HOMO and LUMO energies and bandgaps calculated by DFT (B3LYP/6-31G) are EHOMO = −5.02 eV, ELUMO = −2.25 eV, ΔE = 2.77 eV for FO16 and EHOMO = −5.11 eV, ELUMO = −3.12 eV, ΔE = 1.99 eV for FCN16. The bandgaps measured from vis spectra by the Tauc plot method49 are 2.15 eV (Col) and 2.10 eV (Fddd) for FO16, and 1.52 eV (Col), and 1.35 eV (Fddd) for FCN16 (see Supplementary Table 12). FCN16 is expected to emit in near IR (not measured).
