Abstract
The excited-state dynamics of phenol following ultraviolet (UV) irradiation have received considerable interest in recent years, most notably because they can provide a model for understanding the UV-induced dynamics of the aromatic amino acid tyrosine. Despite this, there has been some debate as to whether hydrogen tunneling dynamics play a significant role in phenol's excited-state O-H bond fission when UV excitation occurs below the (1)ππ*/(1)πσ* conical intersection (CI). In this Letter, we present direct evidence that (1)πσ*-mediated O-H bond fission below the (1)ππ*/(1)πσ* CI proceeds exclusively through hydrogen tunneling dynamics. The observation of hydrogen tunneling may have some parallels with proton tunneling dynamics from tyrosine residues (along the O-H bond of the phenol moiety) in a wide range of natural enzymes, potentially adding further justification for utilizing phenols as model systems for investigating tyrosine-based dynamics.
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