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  The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study

Sander, W., Roy, S., Polyak, I., Ramirez-Anguita, J. M., & Sánchez-García, E. (2012). The Phenoxyl Radical–Water Complex—A Matrix Isolation and Computational Study. Journal of the American Chemical Society, 134(19), 8222-8230. doi:10.1021/ja301528w.

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 Creators:
Sander, Wolfram1, Author
Roy, Saonli1, Author
Polyak, Iakov2, Author           
Ramirez-Anguita, Juan Manuel3, Author           
Sánchez-García, Elsa3, Author           
Affiliations:
1Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, D-44801 Bochum, Germany, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1445590              
3Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1950289              

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Free keywords: Z-CENTER-DOT; HYDROGEN-BOND; IR-SPECTRA; ELECTRONIC-STRUCTURE; DENSITY FUNCTIONALS; MOLECULAR-DYNAMICS; ARGON MATRICES; PHOTOSYSTEM-II; DIMER; INITIO
 Abstract: The phenoxyl radical 1 was generated in high yields by flash vacuum pyrolysis of allyl phenyl ether 2 with subsequent trapping of the products in argon at 3 K. In water-doped argon matrices, an OH···O complex between 1 and water is formed that could be characterized by IR spectroscopy. Several isotopomers of the complex were generated, and the IR spectra compared to results of density functional theory calculations. Other dimers between 1 and water were not found under these conditions. QM/MM calculations in simulated argon matrices reveal that an OH···π complex is unstable even at a time scale of picoseconds. This finding has implications on the related interaction between the tyrosyl radical and the water in biological systems.

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 Dates: 2012
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja301528w
 Degree: -

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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
Source Genre: Journal
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Pages: - Volume / Issue: 134 (19) Sequence Number: - Start / End Page: 8222 - 8230 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870