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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) June 17, 2013

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

  • Satoshi Maeda , Tetsuya Taketsugu and Keiji Morokuma EMAIL logo

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.

Received: 2013-2-8
Published Online: 2013-6-17
Published in Print: 2013-11-1

© 2013 by Walter de Gruyter Berlin Boston

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