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

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58894

Polyak,  Iakov
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons132987

Ramirez-Anguita,  Juan Manuel
Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons101503

Sánchez-García,  Elsa
Research Group Sánchez-García, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000E-EE46-D
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.