2026/02/25 by Marco A. Hernandez Vieyra, Tanner Megna, Saray Angulo +1 · 1 voice
Chemistry · Materials Science · #Metal-Catalyzed Oxygenation Mechanisms #Photochemistry and Electron Transfer Studies #Photochromic and Fluorescence Chemistry
paper · doi:10.1021/acs.jpca.5c07594
openalex publication_date 2026/02/25 · openalex created_date 2026/02/27 · openalex updated_date 2026/06/15
While photoacids and photobases are known to experience an enhanced thermodynamic driving force for proton transfer upon electronic excitation, the underlying physical origin of this phenomenon is not fully understood. Here, we describe our efforts to develop descriptors for photoacidity and photobasicity based on intramolecular charge transfer, excited-state antiaromaticity relief, and an energy decomposition analysis (EDA) of their hydrogen-bonding complexes with H 2 O. We demonstrate that intramolecular charge-transfer descriptors are generally less effective than those involving excited-state antiaromaticity relief or hydrogen-bonding EDA. Overall, our work provides new insights into the properties of known photoacids and photobases, while also supporting efforts to identify novel photoacids and photobases with an increased thermodynamic driving force for excited-state proton transfer.