Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 57, Issue 37, Pages 11913-11917Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201805511
Keywords
computational chemistry; electron flow; hydrogen atom transfer; intrinsic bond orbitals; proton-coupled electron transfer
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Funding
- Center for Information Technology of the University of Groningen
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Proton-coupled electron transfer (PCET) events play a key role in countless chemical transformations, but they come in many physical variants which are hard to distinguish experimentally. While present theoretical approaches to treat these events are mostly based on physical rate coefficient models of various complexity, it is now argued that it is both feasible and fruitful to directly analyze the electronic N-electron wavefunctions of these processes along their intrinsic reaction coordinate (IRC). In particular, for model systems of lipoxygenase and the high-valent oxoiron(IV) intermediate TauD-J it is shown that by invoking the intrinsic bond orbital (IBO) representation of the wavefunction, the common boundary cases of hydrogen atom transfer (HAT) and concerted PCET (cPCET) can be directly and unambiguously distinguished in a straightforward manner.
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