A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.

@article{Tishchenko2008AUP,
  title={A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.},
  author={Oksana Tishchenko and Donald G. Truhlar and Arnout Ceulemans and Minh Tho Nguyen},
  journal={Journal of the American Chemical Society},
  year={2008},
  volume={130 22},
  pages={
          7000-10
        }
}
The relation between the hydrogen atom transfer (HAT) and proton-coupled electron transfer (PCET) mechanisms is discussed and is illustrated by multiconfigurational electronic structure calculations on the ArOH + R(*) --> ArO(*) + RH reactions. The key topographic features of the Born-Oppenheimer potential energy surfaces that determine the predominant reaction mechanism are the conical intersection seam of the two lowest states and reaction saddle points located on the shoulders of this seam… CONTINUE READING
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