Simulation of Solvatochromic Phenomena in Xanthione Using Explicit Solvent Methods.

ABSTRACT: Xanthione is a sulfated polycyclic aromatic hydrocarbon which exhibits unique anti-Kasha properties and substantial sensitivity to its medium. Due to this sensitivity however, this makes xanthione-based systems very difficult to simulate. Further, xanthione's is understood to be come more photostable in the presence of a highly polar medium, however whether these photophysical properties could be taken advantage of for certain applications remains to be seen. In clarifying long-held beliefs of specific solvent effects, we apply a rigorous theoretical solvent analysis in both implicit and explicit solvent mediums to elucidate a more complete description of solvent polarity sensitivity in xanthione using both quantum chemical and molecular dynamics techniques. Not only was it found that expl

SUBMITTER: Manian A 

PROVIDER: S-EPMC11643922 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature