title: 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.
authors: Departamento de Química Inorgánica, Analítica y Química Física and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 2, C1428EHA Buenos Aires, Argentina. olabe@qi.fcen.uba.ar jmarcolongo@qi.fcen.uba.ar.
authors: Juan P
authors: JP
authors: Marcolongo
authors: Uriel N
authors: UN
authors: Morzan
authors: Ari
authors: A
authors: Zeida
authors: Damián A
authors: DA
authors: Scherlis
authors: José A
authors: JA
authors: Olabe