Startseite Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
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Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states

  • Ching Ching Lam ORCID logo und Kendall N. Houk ORCID logo EMAIL logo
Veröffentlicht/Copyright: 24. April 2025
Pure and Applied Chemistry
Aus der Zeitschrift Pure and Applied Chemistry Band 97 Heft 9

Abstract

Computational methods for predicting product ratios in dynamically controlled reactions with shallow intermediates or bifurcating pathways after an ambimodal transition state are reviewed and benchmarked. The range of methods includes molecular dynamics simulations, machine learning-based models and recent advancements in correlational methods, all of which rely on quantum mechanical computations. Together, these approaches form a computational toolbox that enhances the efficiency and effectiveness of exploring reaction selectivity influenced by dynamic effects.

Keywords: Ambimodal transition state; quantum mechanics (QM); quantum science and technology; reaction dynamics effects; selectivity predictions
Corresponding author: Kendall N. Houk, Department of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, CA 90095-1569, USA, E-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

Funding source: National Science Foundation

Award Identifier / Grant number: CHE-2153972

Funding source: Croucher Foundation

Award Identifier / Grant number: Croucher Postdoctoral Fellowship

Acknowledgments

C.C.L. thanks Croucher Foundation and the Croucher Postdoctoral Fellowship program for the financial support of this project. K.N.H. thanks the National Science Foundation (CHE2153972) for financial support. This work used computational and storage services associated with the Hoffman2 Shared Cluster provided by the UCLA Institute for Digital Research and Education’s Research Technology Group.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission. C. C. Lam performed the research and wrote the paper with the guidance of Prof. K. N. Houk. Prof. K. N. Houk conceptualized and supervised the project.

  4. Use of Large Language Models, AI and Machine Learning Tools: ChatGPT for checking grammar and polishing text.

  5. Conflict of interest: The authors state no conflict of interest.

  6. Research funding: Croucher Postdoctoral Fellowship from Croucher Foundation National Science Foundation (CHE-2153972).

  7. Data availability: All the data for this paper is available on GitHub: github.com/chingchinglam71/bifucating_product_ratio_prediction.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/pac-2025-0462).

Received: 2025-03-18
Accepted: 2025-04-04
Published Online: 2025-04-24
Published in Print: 2025-09-25

© 2025 IUPAC & De Gruyter

Artikel in diesem Heft

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
https://doi.org/10.1515/pac-2025-0462
Schlagwörter für diesen Artikel
Ambimodal transition state; quantum mechanics (QM); quantum science and technology; reaction dynamics effects; selectivity predictions

Artikel in diesem Heft

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
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