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density functional calculations; electronic structure; EPR spectroscopy; hydrogen bonds; radical ions
Abstract:
The one‐electron oxidation of compounds 1H–3H occurs by a proton‐coupled electron‐transfer mechanism to produce a phenoxyl radical hydrogen‐bonded to an imidazolium carbon atom. Thus, these compounds serve as analogues for tyrosyl D. in photosystem II. This insight was obtained from a combination of W‐band EPR spectroscopy and DFT calculations.