The Wigner sampling of ground state vibrations for each model generated initial conditions, which were subsequently sorted into different sets based on excitation energies and oscillator strengths. These sets correlate with the singlet excited states outlined in Tables and. In accordance with our previous combined experimental and theoretical study, we performed non-adiabatic simulations initiated by a ππ * 1 excitation. This aligns with the analysis of the valence excited state in the current study and the S(ππ * 1 ) state is highlighted with a substantial absorption cross-section (refer to Figure ). As the adiabatic state associated with the S(ππ * 1 ) excitation varies across the TP isomers and models, distinct ESM D-sets were selected to simulate the photoexcitation dynamics. The dynamics of each isomer was compared over three distinct models: TP gas , TP aceto impl , and TP water expl . Hence, in total 9 sets of ESM D simulations were performed and analyzed. The relevant information for each isomer is compiled in Table , along with the number of trajectories over which the statistical averaging provides the resulting population dynamics. Since, the implicit solvation in water and acetonitrile are equivalent in their valence excitation, only one of them was considered in the subsequent dynamical discourse. Figure illustrates the temporal evolution of adiabatic state potentials and total energy from a representative trajectory of each model. It should also be noted that in the following discussions, ESM D-S n notation will be used to describe simulations initiated from the nth singlet state. Additionally, as the majority of discussion is around the ππ * 1 excitation, it will be referred to as ππ * for simplification. An overview of the population dynamics in the different theoretical models is presented in Figure . The initial analysis principally follows the outcomes obtained from the solvation models of the ortho, meta, and para isomers. Figure ) illustrates the extent of agreement between the dynamical simulations of the implicit and microsolvation models for each isomer.