Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Poland.
Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.
Molecules. 2021 Aug 25;26(17):5140. doi: 10.3390/molecules26175140.
The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely acknowledged to play a crucial role in many photobiological and photochemical processes. It is an extremely fast transformation, often taking place at sub-100 fs timescales. While its experimental characterization can be highly challenging, a rich manifold of theoretical approaches at different levels is nowadays available to support and guide experimental investigations. In this perspective, we summarize the state-of-the-art quantum-chemical methods, as well as molecular- and quantum-dynamics tools successfully applied in ESIPT process studies, focusing on a critical comparison of their specific properties.
激发态分子内质子转移（ESIPT）现象如今被广泛认为在许多光生物和光化学过程中起着关键作用。它是一种非常快速的转变，通常在亚 100fs 的时间尺度内发生。虽然其实验特征可能极具挑战性，但如今可获得丰富的不同水平的理论方法来支持和指导实验研究。在此视角下，我们总结了成功应用于 ESIPT 过程研究的量子化学方法以及分子和量子动力学工具的最新进展，重点比较了它们的特定性质。
