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The Primary steps in excited-state hydrogen transfer: the phototautomerization of o-nitrobenzyl derivatives

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  • Chemistry – A European Journal. - 2014, vol. 20, no. 26, p. 8062–8067
English The quantum yield for the release of leaving groups from o-nitrobenzyl “caged” compounds varies greatly with the nature of these leaving groups, for reasons that have never been well understood. We found that the barriers for the primary hydrogen-atom transfer step and the efficient nonradiative processes on the excited singlet and triplet surfaces determine the quantum yields. The excited-state barriers decrease when the exothermicity of the photoreaction increases, in accord with Bell–Evans–Polanyi principle, a tool that has never been applied to a nonadiabatic photoreaction. We further introduce a simple ground-state predictor, the radical-stabilization energy, which correlates with the computed excited-state barriers and reaction energies, and that might be used to design new and more efficient photochemical processes.
Faculté des sciences et de médecine
Département de Chimie
  • English
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