ArticleJournal of molecular modeling2025
Mechanism and kinetics of the reaction of atomic hydrogen with allene.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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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.
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Who cites it
2 citing papers in PubMed.
- Article
- Mechanistic and Kinetic Insights into the Gas-Phase Reaction of p-Toluidine with Amino Radicals: A High-Level Theoretical Study.Journal of molecular modeling · 2026Article
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Authors and funding
1 author.
Funding
Abstract
contextIn the present work, mechanism and kinetics of the H + allene reaction have been carefully conducted. The computed results reveal that the abstraction mechanism can lead to the formation of propargyl radical (C
methodsAll species involved in the H + allene reaction were optimized using the DFT/M06-2X method with the aug-cc-pVTZ basis set. Single-point energies were calculated at the CCSD(T) level and extrapolated to the complete basis set (CBS) limit using aug-cc-pVTZ, aug-cc-pVQZ, and aug-cc-pV5Z. Rate constants were computed using transition state theory (TST) with the ChemRate program for the abstraction pathway, and RRKM/master equation calculations with the MESMER software for the addition-dissociation network. All quantum chemical calculations were performed using the Gaussian software package.
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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.