The primary objective of this study is to investigate the dynamic evolution of the electronic properties of the three constitutional isomers. Our previous computational evaluation of the transient spectral features of the ortho and para isomers indicates that the chemical envi-ronment exerts a significant influence on the transient features. Moreover, the experimental studies of this class of systems often are performed in a solvent medium. So it was deemed essential to incorporate the solvent conditions into the theoretical modeling and undertake a comparative analysis of the ESM D simulations of the three isomers in the gas phase and in the presence of solvent environment. For each isomer, the solvent environment was modeled using a pure implicit approximation and a micro-solvated structural complex. It should be noted that the SHARC-OpenMolcas interface lacks analytical gradients for the implicit solvation model and for inclusion of dynamic correlation in CASPT2. Still, the multiconfigurational approach is considered in the gas phase for a comprehensive analysis.