Manian Anjay, Chen Zifei, Hudson Rohan J, Russo Salvy P
ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne 3000, Australia.
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Melbourne, Parkville 3010, Australia.
Molecules. 2024 Nov 27;29(23):5609. doi: 10.3390/molecules29235609.
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 explicit solvation methods are vital in an accurate description of the system, only a handful of explicit solvent molecules in the simulation are required to yield an appropriate electronic description. This short work is vital to devising future applications for xanthione-based and other quantum technologies, and is an important foundation stone on this journey.
硫酮是一种硫酸化的多环芳烃，具有独特的抗卡莎特性，并且对其所处介质具有显著的敏感性。然而，由于这种敏感性，基于硫酮的体系很难进行模拟。此外，据了解，硫酮在高极性介质存在下会变得更具光稳定性，不过这些光物理性质是否能用于某些特定应用还有待观察。在澄清长期以来关于特定溶剂效应的观点时，我们在隐式和显式溶剂介质中应用了严格的理论溶剂分析，以使用量子化学和分子动力学技术更全面地描述硫酮对溶剂极性的敏感性。结果不仅发现显式溶剂化方法对于准确描述该体系至关重要，而且在模拟中仅需少量显式溶剂分子就能产生合适的电子描述。这项简短的工作对于设计基于硫酮及其他量子技术的未来应用至关重要，是这一进程中的重要基石。
