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- Title
Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò-Büchi Reaction.
- Authors
Maeda, Satoshi; Taketsugu, Tetsuya; Morokuma, Keiji
- Abstract
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.
- Subjects
PHOTOADDITION; ADDITION reactions; BINDING sites; INTERSYSTEM crossing (Chemistry); RADIATIONLESS transitions
- Publication
Zeitschrift für Physikalische Chemie, 2013, Vol 227, Issue 11, p1421
- ISSN
0942-9352
- Publication type
Article
- DOI
10.1524/zpch.2013.0401