Nitrosodisulfide [S2NO]− (perthionitrite) is a true intermediate during the “cross-talk” of nitrosyl and sulfide

Abstract

Nitrosodisulfide S₂NO⁻ is a controversial intermediate in the reactions of S-nitrosothiols with HS⁻ that produce NO and HNO. QM-MM molecular dynamics simulations combined with TD-DFT analysis contribute to a clear identification of S₂NO⁻ in water, acetone and acetonitrile, accounting for the UV-Vis signatures and broadening the mechanistic picture of N/S signaling in biochemistry.