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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Band 227, Heft 9-11


Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction

Satoshi Maeda / Tetsuya Taketsugu / Keiji Morokuma
  • Korrespondenzautor
  • Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
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Online erschienen: 17.06.2013 | DOI: https://doi.org/10.1524/zpch.2013.0401


The present study demonstrates a priori prediction of the mechanism of Paternò–Büchi (PB) reaction by automated search for reaction pathways using the artificial force induced reaction (AFIR) method, for the simplest set of reactants, H2CO + C2H4. The search found all previously suggested pathways automatically without using any guess about the reaction mechanism. Even the reaction product was not assumed. In addition, a comprehensive view of the reaction path network obtained in the present extensive search gave new insights into the mechanism. Barriers on excited states explained the preference of the initial bonding sites. A seam of crossing between the lowest triplet and first singlet excited state is suggested to make a significant contribution to an intersystem crossing and the reaction mechanism of the present system.

Keywords: Automatic Search; Reaction Pathway; Artificial Force Induced Reaction Method; AFIR Method; Photoaddition Reaction; Paternò–Büchi Reaction


Erhalten: 08.02.2013

Online erschienen: 17.06.2013

Erschienen im Druck: 01.11.2013

Quellenangabe: Zeitschrift für Physikalische Chemie, Band 227, Heft 9-11, Seiten 1421–1433, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0401.

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© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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