INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
QM-MM investigation of the reaction between nitroxyl and O2 in aqueous solution
Autor/es:
C.M.A. GUARDIA; M.C. GONZALEZ LEBRERO; S.E. BARI; D.A. ESTRIN
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
Elsevier
Referencias:
Año: 2008 vol. 463 p. 112 - 112
ISSN:
0009-2614
Resumen:
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.