ArticleChemical science2021
Statistical analysis of C-H activation by oxo complexes supports diverse thermodynamic control over reactivity.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed.
- Thermodynamic Principles Behind Mechanisms and Reactivities: Hydrogen Atom Abstraction and Related Radical Reactions.Accounts of chemical research · 2026Article
- Disentangling Driving Force Effects, Polar Effects,Journal of the American Chemical Society · 2025Article
- A 5,000-fold increase in the HAT reactivity of a nonheme FeProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Radical ligand transfer: mechanism and reactivity governed by three-component thermodynamics.Chemical science · 2024Article
- NMR and Mössbauer Studies Reveal a Temperature-Dependent Switch fromJournal of the American Chemical Society · 2024Article
- Polar Effects in Hydrogen Atom Transfer Reactions from a Proton-Coupled Electron Transfer (PCET) Perspective: Abstractions from Toluenes.The Journal of organic chemistry · 2023Article
- Reconciling Imbalanced and Nonadiabatic Reactivity in Transition Metal-Oxo-Mediated Concerted Proton Electron Transfer (CPET).The journal of physical chemistry letters · 2023Article
- The role of basicity in selective C-H bond activation by transition metal-oxidos.Dalton transactions (Cambridge, England : 2003) · 2023Review
- Variable temperature kinetic isotope effects demonstrate extensive tunnelling in the C-H activation reactivity of a transition metal-oxo complex.Chemical communications (Cambridge, England) · 2023Article
- Independent Tuning of the pInorganic chemistry · 2023Article
- Testing the Limits of Imbalanced CPET Reactivity: Mechanistic Crossover in H-Atom Abstraction by Co(III)-Oxo Complexes.Journal of the American Chemical Society · 2023Article
- C(spChemical science · 2023Article
- Electrocatalytic C-H activation and fluorination using high-valent Cu.Chem catalysis · 2023Article
- Copper-Catalyzed Electrochemical C-H Fluorination.Chem catalysis · 2023Article
- New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts.JACS Au · 2022Article
- Semiempirical method for examining asynchronicity in metal-oxido-mediated C-H bond activation.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(spJournal of the American Chemical Society · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Transition metal oxo species are key intermediates for the activation of strong C-H bonds. As such, there has been interest in understanding which structural or electronic parameters of metal oxo complexes determine their reactivity. Factors such as ground state thermodynamics, spin state, steric environment, oxygen radical character, and asynchronicity have all been cited as key contributors, yet there is no consensus on when each of these parameters is significant or the relative magnitude of their effects. Herein, we present a thorough statistical analysis of parameters that have been proposed to influence transition metal oxo mediated C-H activation. We used density functional theory (DFT) to compute parameters for transition metal oxo complexes and analyzed their ability to explain and predict an extensive data set of experimentally determined reaction barriers. We found that, in general, only thermodynamic parameters play a statistically significant role. Notably, however, there are independent and significant contributions from the oxidation potential and basicity of the oxo complexes which suggest a more complicated thermodynamic picture than what has been shown previously.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.