Articles by Grishma Singh
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
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.
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
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.
Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects
Conflicts of Interest The authors declare no conflicts of interest. Supporting Information Filename Description poc70002-sup-0001-Supporting_Information.pdfPDF document, 511.9 KB Table S1. Gas-phase free energies (G°) of the optimized structures for KIE computationsa. Table S2. Free energies (G°) and DADPRC ’ s of the optimized PRC structures in acetonitrilea. References 1 and , “Enzyme Catalysis: Beyond Classical Paradigms,” Accounts of Chemical Research 31 (1998): 397–404.
Structural Effects on the Temperature Dependence of Hydride Kinetic Isotope Effects of the NADH/NAD+ Model Reactions in Acetonitrile: Charge-Transfer Complex Tightness Is a Key
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Structural Effects on the Temperature Dependence of Hydride Kinetic Isotope Effects of the NADH/NAD+ Model Reactions in Acetonitrile: Charge-Transfer Complex Tightness Is a Key
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Org. Chem.
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