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

doi:10.1002/anie.200501132

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

Max Planck Institute for Chemical Energy Conversion
Free University of Berlin
University of Nottingham

Research output: Contribution to journal › Article › peer-review

71 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 language	English
Pages (from-to)	5314-5317
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	44
Issue number	33
DOIs	https://doi.org/10.1002/anie.200501132
State	Published - 19 Aug 2005
Externally published	Yes

Keywords

Density functional calculations
EPR spectroscopy
Electronic structure
Hydrogen bonds
Radical ions

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10.1002/anie.200501132

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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.",

keywords = "Density functional calculations, EPR spectroscopy, Electronic structure, Hydrogen bonds, Radical ions",

author = "Laurent Benisvy and Robert Bittl and Eberhard Bothe and Garner, \{C. David\} and Jonathan McMaster and Stephanie Ross and Christian Teutloff and Frank Neese",

year = "2005",

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doi = "10.1002/anie.200501132",

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AU - Benisvy, Laurent

AU - Bittl, Robert

AU - Bothe, Eberhard

AU - Garner, C. David

AU - McMaster, Jonathan

AU - Ross, Stephanie

AU - Teutloff, Christian

AU - Neese, Frank

PY - 2005/8/19

Y1 - 2005/8/19

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AB - (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.

KW - Density functional calculations

KW - EPR spectroscopy

KW - Electronic structure

KW - Hydrogen bonds

KW - Radical ions

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ER -

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

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Keywords

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