Theoretical study on an intriguing excited-state proton transfer process induced by weakened intramolecular hydrogen bonds

作者：Changjiao Shang, Yunjian Cao, Chaofan Sun, Huifang Zhao · 发表于：Physical Chemistry Chemical Physics · 年份：2022 · DOI：10.1039/d1cp05584d · 被引用次数：40 · 研究领域：Photochemistry and Electron Transfer Studies、Free Radicals and Antioxidants、Spectroscopy and Quantum Chemical Studies

state, and the corresponding energy barrier is gradually enlarged with increasing solvent polarity. To further expound the weakened IHB-induced ESIPT mechanism, the scanned PESs connecting the transition state (TS) structures and the initial forms indicate that the ESIPT process is infeasible without the appropriate structural torsion. Our work not only unveils the extraordinary ESIPT process of L, but also complements the results obtained from previous experiments.