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. 2023 Jul 28;14(35):9328–9349. doi: 10.1039/d3sc01674a

Summary of parametersa used in the calculations of optical spectra.

E 0(sh) E 0(h,zz) ΔEinh Δθ(h,sh) Δθ(zz) s 3 f exc(sh) τ anni-2exc τ M→g
681 nm 708 nm 1700 cm−1 20° 120° 0.15 2.4 30 fs 140 ps
a

E 0(sh), E0(h), E0(zz): site energies for chromophores in squeezed helix (sh), original helix (h), and zigzag random coil (zz), respectively; ΔEinh: FWHM of Gaussian distribution function used for the description of static disorder in site energies; Δθ: FWHM of Gaussian distribution function used to describe static disorder of the torsional angles between neighboring chromophores in the helices (h, sh) and the zigzag random coil (zz); s3: Huang–Rhys factor of the high-energy contribution to the spectral density (eqn (79)); fexc(sh): enhancement factor of excitonic couplings in the squeezed helix; τanni-2exc: implicit dephasing time constant (eqn (73)) used in the ESA lineshape function; τM→g: time constant for transition between Mth exciton state and electronic ground state.