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Updated: Jun 7, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

From synchronous to sequential double proton transfer: quantum dynamics simulations for the model porphine

Antonio Accardi1, Ingo Barth, Oliver Kühn

  • 1Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany.

The Journal of Physical Chemistry. A
|October 22, 2010
PubMed
Summary

Quantum dynamics simulations show that double proton transfer (DPT) can switch mechanisms from synchronous to sequential. This finding, observed in a model porphine system, offers new insights into chemical reaction pathways.

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