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Bibesh Pokhrel

As seen in: ACS Publications
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Articles

Large Temperature Dependence of Large Kinetic Isotope Effects of Multistep Hydride Reduction of p-Chloranil by NADH Models in Acetonitrile: Proton Tunneling within Loose Radical Ion-Pairs

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By Bibesh Pokhrel, Jessica Sager Verified, Pratichhya Adhikari, Grishma Singh
| dx.doi.org
The Journal of Organic Chemistry Cite this: J. Org. Chem. 2025, XXXX, XXX Click to copy citationCitation copied! . This publication is licensed under CC-BY 4.0 . You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator.
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Large Temperature Dependence of Large Kinetic Isotope Effects of Multistep Hydride Reduction of p-Chloranil by NADH Models in Acetonitrile: Proton Tunneling within Loose Radical Ion-Pairs

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By Jessica Sager Verified, Pratichhya Adhikari, Grishma Singh, Bibesh Pokhrel
| ACS Publications
Current textbooks explain deuterium (D) kinetic isotope effects (KIEs) using the semiclassical transition state (TS) theory. KIEs originate from the isotopic zero-point energy difference at the reactant versus TS states. Within the semiclassical theory, KIEs range from 2 to 7, and the isotopic activation energy difference (ΔEa = EaD – EaH), which reflects temperature (T) dependence of KIEs, falls in between 1.0 and 1.2 kcal/mol.
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