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

CARLOS M.A. GUARDIA; MARIANO C. GONZÁLEZ LEBRERO; SARA E. BARI; DARÍO A. ESTRIN

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Año: 2008 vol. 463 p. 112 - 116

0009-2614

By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigatedthe 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 peroxynitrousacid 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 spectros-copy 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 explicitsolvent representations.