QM-MM investigation of the reaction between nitroxyl and O2 in aqueous solution

C.M.A. GUARDIA; M.C. GONZALEZ LEBRERO; S.E. BARI; D.A. ESTRIN

CHEMICAL PHYSICS LETTERS

Elsevier

Año: 2008 vol. 463 p. 112 - 116

0009-2614

By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediatespecies of the oxidation of nitroxyl (HNO/NOÀ) by dioxygen, the cis- and trans-isomers of peroxynitrous acid and nitroxyl-dioxygen adduct. Our study suggests that Raman spectroscopy will provide signals fordiscrimination between the peroxynitrous acid isomers from both adducts, and that infrared spectroscopy will probably assist the discrimination between the cis-peroxynitrous acid isomer from the othercompounds considered. This application of hybrid simulation methods highlights the benefits of explicit solvent representations.