A Single Transition State Serves Two Mechanisms: An ab Initio Classical Trajectory Study of the Electron Transfer and Substitution Mechanisms in Reactions of Ketyl Radical Anions with Alkyl Halides-Reference-Cited by-同舟云学术

A Single Transition State Serves Two Mechanisms: An ab Initio Classical Trajectory Study of the Electron Transfer and Substitution Mechanisms in Reactions of Ketyl Radical Anions with Alkyl Halides

Published:2000-12-14 Issue:1 Volume:123 Page:130-134
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Bakken Vebjørn¹,Danovich David¹,Shaik Sason¹,Schlegel H. Bernhard¹

Affiliation:

1. Contributions from the Department of Chemistry, Wayne State University, Detroit, Michigan 48202, and the Department of Organic Chemistry and the Lise Meitner-Minerva Center of Computational Quantum Chemistry, Hebrew University, Jerusalem 91904, Israel

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja002799k

Reference54 articles.

1. The single electron shift as a fundamental process in organic chemistry: the relationship between polar and electron-transfer pathways

2. Electron Transfer and Charge Transfer: Twin Themes in Unifying the Mechanisms of Organic and Organometallic Reactions

3. On Electron Transfer in Aliphatic Nucleophilic Substitution

4. Electron-transfer reactions of radical anions: do they follow outer- or inner-sphere mechanisms?

Cited by 76 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Computational study on the bifurcation mechanism in the H2CO− + CH3Cl →CH3CH2O + Cl−/H2CO + CH3 + Cl− reaction: The importance of intramolecular vibrational redistributions;Computational and Theoretical Chemistry;2024-10

2. Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition;Journal of Physical Organic Chemistry;2024-05-03

3. Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?;Journal of the American Chemical Society;2024-02-27

4. Exploring Downhill Bifurcations in [3,3]-Sigmatropic Rearrangement by Finding Transitions from an Uphill Bifurcation to a Downhill Bifurcation;Journal of Chemical Theory and Computation;2024-02-05

5. Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations;Journal of the American Chemical Society;2023-02-09