Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives.

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_acidity) and global descriptors of chemical activity (ionization potential (IP), electron affinity (EA), chemical potential (μ), absolute electronegativity (χ), molecular hardness (η) and softness (S), electrophilicity index (ω), electro-donating (ω^-) and electro-accepting (ω⁺) powers, and Ra and Rd indexes) were determined. The calculations revealed that PSA is more reactive than AM, but the latter may play a crucial role in

SUBMITTER: Molski M 

PROVIDER: S-EPMC10856204 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature