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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
Published/Copyright: June 17, 2013
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 227 Issue 11

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.

Keywords: Automatic Search; Reaction Pathway; Artificial Force Induced Reaction Method; AFIR Method; Photoaddition Reaction; Paternò–Büchi Reaction
Received: 2013-2-8
Published Online: 2013-6-17
Published in Print: 2013-11-1

© 2013 by Walter de Gruyter Berlin Boston

Articles in the same Issue

  1. Masthead
  2. Masthead
  3. Editorial
  4. Milestones in Physical Chemistry (I) – A Special Issue Honoring the Seminal Work of Henry Eyring and Michael Polanyi
  5. International Collaborations are nothing new... and sometimes they are simply amazing
  6. Personal Perspective
  7. A Comment on Henry Eyring
  8. Comment
  9. Michael Polanyi, the Scientist
  10. Historical Paper
  11. On Simple Gas Reactions
  12. Feature Article
  13. Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces
  14. Elementary Gas Phase Reactions
  15. Experimental and Theoretical Studies of Roaming Dynamics in the Unimolecular Dissociation of CH3NO2 to CH3O + NO
  16. Simultaneous Measurement of Reactive and Inelastic Scattering: Differential Cross Section of the H + HD → HD(v′, j′) + H Reaction
  17. The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst
  18. A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry
  19. Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br
  20. Chemical Reactions at Surfaces
  21. Electronic Excitations in the Course of the Reaction of H with Coinage and Noble Metal Surfaces: A Comparison
  22. 7D Quantum Dynamics of H2 Scattering from Cu(111): The Accuracy of the Phonon Sudden Approximationy
  23. Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction
  24. Kinetic Prefactors of Reactions on Solid Surfaces
  25. Electron-Transfer-Induced Dissociation of H2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory
  26. Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface
  27. Initial Sticking Coefficient of H2 on the Pd–Cu(111) Surface Alloy at very Low Coverages
  28. Catalyzed Surface-Aligned Reaction, H(ad) + H2(ad) = H2(g) + H(ad) on Coinage Metals
  29. Nitrogen Scattering at Ru(0001) Surfaces
  30. Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics
  31. Reactions in Clusters
  32. Potential Energy Surfaces and Rates of Spin Transitions
  33. A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer
  34. Embedded Cluster Models for Reactivity of the Hydrated Electron
  35. Novel Experimenta Methods
  36. Stark Deceleration of NO Radicals
  37. A Forty-Segment Molecular Synchrotron
https://doi.org/10.1524/zpch.2013.0401
Keywords for this article
Automatic Search; Reaction Pathway; Artificial Force Induced Reaction Method; AFIR Method; Photoaddition Reaction; Paternò–Büchi Reaction

Articles in the same Issue

  1. Masthead
  2. Masthead
  3. Editorial
  4. Milestones in Physical Chemistry (I) – A Special Issue Honoring the Seminal Work of Henry Eyring and Michael Polanyi
  5. International Collaborations are nothing new... and sometimes they are simply amazing
  6. Personal Perspective
  7. A Comment on Henry Eyring
  8. Comment
  9. Michael Polanyi, the Scientist
  10. Historical Paper
  11. On Simple Gas Reactions
  12. Feature Article
  13. Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces
  14. Elementary Gas Phase Reactions
  15. Experimental and Theoretical Studies of Roaming Dynamics in the Unimolecular Dissociation of CH3NO2 to CH3O + NO
  16. Simultaneous Measurement of Reactive and Inelastic Scattering: Differential Cross Section of the H + HD → HD(v′, j′) + H Reaction
  17. The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst
  18. A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry
  19. Models for Intrinsic Non-RRKM Dynamics. Decomposition of the SN2 Intermediate Cl––CH3Br
  20. Chemical Reactions at Surfaces
  21. Electronic Excitations in the Course of the Reaction of H with Coinage and Noble Metal Surfaces: A Comparison
  22. 7D Quantum Dynamics of H2 Scattering from Cu(111): The Accuracy of the Phonon Sudden Approximationy
  23. Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction
  24. Kinetic Prefactors of Reactions on Solid Surfaces
  25. Electron-Transfer-Induced Dissociation of H2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory
  26. Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface
  27. Initial Sticking Coefficient of H2 on the Pd–Cu(111) Surface Alloy at very Low Coverages
  28. Catalyzed Surface-Aligned Reaction, H(ad) + H2(ad) = H2(g) + H(ad) on Coinage Metals
  29. Nitrogen Scattering at Ru(0001) Surfaces
  30. Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics
  31. Reactions in Clusters
  32. Potential Energy Surfaces and Rates of Spin Transitions
  33. A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer
  34. Embedded Cluster Models for Reactivity of the Hydrated Electron
  35. Novel Experimenta Methods
  36. Stark Deceleration of NO Radicals
  37. A Forty-Segment Molecular Synchrotron
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