bond rearrangements in

Net fluorine atom transfer from the perspective of a PCET chemist

Proton coupled electron transfer (PCET) reactions, which encompass hydrogen atom transfer (HAT), concerted proton coupled electron transfer (cPCET) and stepwise variations, have been studied in great detail. This has facilitated the thorough understanding of relevant enzymatic transformations and the efficient developm...

chromophore in the photoactive yellow protein

Ultrafast Non-Adiabatic Dynamics of 2-(Iminomethyl)phenol: Insights from CASPT2 Simulations.

Excited-state intramolecular proton transfer (ESIPT) and subsequent photoisomerization in o-hydroxy Schiff bases are central to many photochromic and fluorescent applications, yet the interplay between proton transfer and torsional relaxation in the simplest member of this family remains poorly understood. Here, we pre...

Electronic and solvent reorganization in proton-coupled electron transfer captured by ultrafast X-rays

Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet directly observing the interplay between electronic redistribution, protonation, and solvent reorganization remains challenging. We combine femtosecond optical spectroscopy, ultrafast N K-edge X-ray absorptio...

Solvent Effects on Translational Equilibria in Rotaxane-Based Molecular Shuttles

Unraveling the Excited State Proton Transfer Mechanism of Salicylamide: A TD ‐ DFT Study

Excited‐state proton transfer (ESPT) plays a crucial role in photochemical processes, serving as an important mechanism for modulating molecular structures and fluorescence behaviors. In this study, the ESPT mechanism of salicylamide (SAM) was systematically investigated in the gas phase, aqueous solution, and ethano...