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Ab Initio - Excited-State Proton Transfer by Zahra Tohidi is a document available to read on EtoBox.
This study investigates the excited-state proton-coupled electron-transfer (PCET) reactions in hydrogen-bonded complexes of trianisoleheptazine (TAHz) with phenol derivatives using first-principles nonadiabatic dynamics simulations. The findings reveal a strong dependency of PCET reactivity on the electron-donating or withdrawing nature of the substituents on phenol, with the fastest reactions occurring in complexes with strongly electron-donating groups. Additionally, the simulations confirm the crucial ro
- Author
- Zahra Tohidi
- Language
- EN