In each isomer, the S(ππ * 1 ) state is associated with largest absorption cross section under 5 eV, as presented in Table , S2, and Figure . The vertical excitation energies and oscillator strengths from the Wigner distribution sampled the initial conditions for the excited state dynamics simulations. Accordingly, multiple trajectories were generated from the respective state. The surface-hopping ESMD simulations were performed up to 1 ps for each trajectory, with a time step of 0.5 fs. The propagation in the dynamic simulation proceeds along the diagonal potential energy surfaces. The non-adiabatic coupling between the electronic states was determined with the local diabatization scheme based on wavefunction overlap approach. For TDDFT, quasi-degenerate perturbation theory in ORCA was employed to evaluate the SOC elements between singlet and triplet states, while the SOC elements in the multiconfigurational approach were computed in the RASSI framework. The velocity rescaling protocol in SHARC ensured energy conservation after state hopping events. Similarly, for electronic decoherence, the energy-difference-based correction was applied. The ESM D simulations in the CASSCF framework followed the same execution as TDDFT, where the electronic structure calculations were performed in accordance with the previous details. The surface hopping simulations followed the default parameters implemented in SHARC.