ArticleJournal of computational chemistry2022
An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO
Article in Journal of computational chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Mechanistic elucidation of the uncatalyzed allylation of carbonyl compounds: a combined DFT and nudged elastic band study.Journal of molecular modeling · 2026Article
- Diagnosing the Redox Character of Bond Activation by Main Group Centers: Reductive Addition vs Redox-Neutral Insertion as a Case Study.Inorganic chemistry · 2026Article
- Mechanistic Insights into Molecular Oxygen Reactivity with Late Transition Metal-Hydride Bonds.Inorganic chemistry · 2025Article
- Gold-Aluminyl and Gold-Diarylboryl Complexes: Bonding and Reactivity with Carbon Dioxide.Inorganic chemistry · 2022Article
- An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving COJournal of computational chemistry · 2022Article
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Authors and funding
5 authors.
Funding
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Abstract
Due to the presence of both a slightly acidic carbon and a slightly basic oxygen, carbon dioxide is often involved in concerted transition states (TSs) with two (or more) different molecular events interlaced in the same step. The possibility of isolating and quantitatively evaluating each molecular event would be important to characterize and understand the reaction mechanism in depth. This could be done, in principle, by measuring the relevant distances in the optimized TS, but often distances are not accurate enough, especially in the presence of many simultaneous processes. Here, we have applied the Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), also in combination with the Activation Strain Model (ASM) and Energy Decomposition Analysis (EDA), to separate and quantify these molecular events at the TS of both organometallic and organic reactions. For the former, we chose the decomposition of formic acid to CO
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