Hangzhou Institute of Advanced Studies, Zhejiang Normal University, 1108 Gengwen Road, Hangzhou 311231, Zhejiang, P. R. China.
College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan, 610068, China.
Phys Chem Chem Phys. 2021 Dec 15;23(48):27124-27149. doi: 10.1039/d1cp03994f.
Photophysics and photochemistry are basic subjects in the study of light-matter interactions and are ubiquitous in diverse fields such as biology, energy, materials, and environment. A full understanding of mechanistic photophysics and photochemistry underpins many recent advances and applications. This contribution first provides a short discussion on the theoretical calculation methods we have used in relevant studies, then we introduce our latest progress on the mechanistic photophysics and photochemistry of two classes of molecular systems, namely unnatural bases and sunscreens. For unnatural bases, we disclose the intrinsic driving forces for the ultrafast population to reactive triplet states, impacts of the position and degree of chalcogen substitutions, and the effects of complex environments. For sunscreen molecules, we reveal the photoprotection mechanisms that dissipate excess photon energy to the surroundings by ultrafast internal conversion to the ground state. Finally, relevant theoretical challenges and outlooks are discussed.
光物理和光化学是研究光与物质相互作用的基础学科，广泛存在于生物学、能源、材料和环境等多个领域。对机制光物理和光化学的全面理解是许多最新进展和应用的基础。本贡献首先简要讨论了我们在相关研究中使用的理论计算方法，然后介绍了我们在两类分子体系的机制光物理和光化学方面的最新进展，即非天然碱基和防晒霜。对于非天然碱基，我们揭示了超快种群向反应三重态的内在驱动力、位置和程度的硫属元素取代的影响，以及复杂环境的影响。对于防晒霜分子，我们揭示了通过超快内转换到基态将多余的光子能量耗散到周围环境的光保护机制。最后，讨论了相关的理论挑战和展望。
