Extended Data Fig. 8: Mode-resolved reorganization energy (λv) and contribution of the high-frequency modes to the vibrational reorganization energy.
From: Decoupling excitons from high-frequency vibrations in organic molecules
a, Mode-resolved picture of reorganisation energy for D2 state of TTM-TPA obtained from TDDFT calculation displacing the ground state optimised geometry along the coordinate of each normal modes. b, Mode-resolved picture of reorganisation energy for D1 state of TTM-TPA. c, \({\varphi }_{{lf}}^{{hf}}\) calculated for lowest excited state of Pentacene (S1, non-CT exciton), TTM radical (D1, non-CT exciton), TTM-3PCz (D1, CT exciton), APDC-DTPA (S1, CT exciton), TTM-TPA (D1, CT exciton). The reduced vibrational coupling to the high frequency regime in TTM-TPA and TTM-3PCz with respect to the TTM presented in c.
