ArticleMolecules (Basel, Switzerland)2024
Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 7 citations in OpenAlex.
- Pharmacophore-based virtual screening, molecular docking, MD simulation, MM-GBSA energy calculation and DFT analysis for theRSC advances · 2026Article
- Unraveling phytochemistry and biofunctionality of black garlic: a systematic review.Food science and biotechnology · 2026Review
- Cracking the Sulfur Code: Garlic Bioactive Molecules as Multi-Target Blueprints for Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Enhancing Bioactivity through the Transfer of the 2-(Hydroxymethoxy)Vinyl Moiety: Application in the Modification of Tyrosol and Hinokitiol.Molecules (Basel, Switzerland) · 2024Article
- A Theoretical Investigation into the Oligomer Structure of Carbon Dots Formed from Small-Molecule Precursors.Molecules (Basel, Switzerland) · 2024Article
- Theoretical Insight into Psittacofulvins and Their Derivatives.Molecules (Basel, Switzerland) · 2024Article
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Authors and funding
1 author at 1 institution in 1 country.
Funding
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Abstract
On the basis of density functional theory (DFT) at the B3LYP/cc-pVQZ level with the C-PCM solvation model, a comparative analysis of the reactivity of the garlic metabolites 2-propenesulfenic acid (PSA) and allyl mercaptan (AM, 2-propene-1-thiol) was performed. In particular, the thermodynamic descriptors (BDE, PA, ETE, AIP, PDE, and G
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