title: The phenoxyl radical-water complex--a matrix isolation and computational study.
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.
authors.affiliation: Lehrstuhl für Organische Chemie II, Ruhr-Universität Bochum, D-44801 Bochum, Germany. wolfram.sander@rub.de
authors.forename: Wolfram
authors.initials: W
authors.lastname: Sander
authors.forename: Saonli
authors.initials: S
authors.lastname: Roy
authors.forename: Iakov
authors.initials: I
authors.lastname: Polyak
authors.forename: Juan Manuel
authors.initials: JM
authors.lastname: Ramirez-Anguita
authors.forename: Elsa
authors.initials: E
authors.lastname: Sanchez-Garcia