Revisiting the HO^●-initiated oxidation of L-proline amino acid in the aqueous phase: influence of transition metal ions.

ABSTRACT: The oxidation of L-proline (Pro) by HO^● radical in water and the influence of transition metal ions on this process has been revisited by using the density functional theory (DFT) method at the M05-2X/6-311 + + G(3df,3pd)//M05-2X/6-311 + + G(d,p) level of theory at the temperature of 298.15 K. The main reactive sites of the HO^●-initiated oxidation of Pro via hydrogen atom transfer (HAT) reactions are at the β- and γ-carbon, with the branching ratios being 44.6% and 39.5%, respectively. The overall rate constant at 298.15 K is 6.04 × 10⁸ M^-1 s^-1. In addition, Pro tends to form stable complexes with both Fe and Cu ions via the -COO functional group of dipole-salt form. The most stable Cu(II)-Pro complexes have high oxidant risks in enhan

SUBMITTER: Truong DH 

PROVIDER: S-EPMC10245202 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature