Sulfur and Phosphorus Oxyacid Radicals.

ABSTRACT: We report a computational study of the little-studied neutral bisulfite, bisulfate, dihydro-phosphite, and dihydro-phosphate radicals (HSO_x^•, H₂PO_x^•, x = 3,4), calling special attention to their various tautomeric structures together with pK_a values estimated from the Gibbs free energies of their dissociations (at the G4 and CAM-B3LYP levels of density functional theory). The energetics of microhydration clusters with up to four water molecules for the S-based species and up to eight water molecules for the P-based species were investigated. The number of microhydrating water molecules needed to induce spontaneous de-protonation is found to correlate the acid strength of each radical. According to

SUBMITTER: Buhl M 

PROVIDER: S-EPMC9007452 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature