Nitrosodisulfide [S 2 NO] - (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide

Nitrosodisulfide S NO 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 S NO in water, acetone and acetonitrile, accounting for the UV-Vis signatures and broadening the mechanistic picture of N/S signaling in biochemistry.