Phenoxyl radicals hydrogen-bonded to imidazolium: Analogues of tyrosyl D. of photosystem II: High-field EPR and DFT studies

Laurent Benisvy, Robert Bittl, Eberhard Bothe, C. David Garner, Jonathan McMaster, Stephanie Ross, Christian Teutloff, Frank Neese

Research output: Contribution to journalArticlepeer-review

67 Scopus citations

Abstract

(Chemical Equation Presented) 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.

Original languageEnglish
Pages (from-to)5314-5317
Number of pages4
JournalAngewandte Chemie - International Edition
Volume44
Issue number33
DOIs
StatePublished - 19 Aug 2005
Externally publishedYes

Keywords

  • Density functional calculations
  • EPR spectroscopy
  • Electronic structure
  • Hydrogen bonds
  • Radical ions

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