S1-Computational details of the molecular dynamics simulation and reactivity indices; S2 Molecular Softness; S3-Computational details of molecular interaction from Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches

1. S1 Computational details of the molecular dynamics simulation; Table-1: Molecular softness of xylenes (1/a.u.); Table-2: Reaction thermal energies, enthalpies and reaction Gibb's free energy calculated at Ground state with PBEPBE and DFT