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

dc.creatorGuardia, Carlos Manuel Alberto
dc.creatorGonzález Lebrero, Mariano Camilo
dc.creatorBari, Sara Elizabeth
dc.creatorEstrin, Dario Ariel
dc.date.accessioned2019-09-16T20:24:19Z
dc.date.accessioned2022-10-15T08:46:15Z
dc.date.available2019-09-16T20:24:19Z
dc.date.available2022-10-15T08:46:15Z
dc.date.created2019-09-16T20:24:19Z
dc.date.issued2008-09
dc.identifierGuardia, Carlos Manuel Alberto; González Lebrero, Mariano Camilo; Bari, Sara Elizabeth; Estrin, Dario Ariel; QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution; Elsevier Science; Chemical Physics Letters; 463; 1-3; 9-2008; 112-116
dc.identifier0009-2614
dc.identifierhttp://hdl.handle.net/11336/83654
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4366658
dc.description.abstractBy 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 intermediate species of the oxidation of nitroxyl (HNO/NO-) by dioxygen, the cis- and trans-isomers of peroxynitrous acid and nitroxyl-dioxygen adduct. Our study suggests that Raman spectroscopy will provide signals for discrimination 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 other compounds considered. This application of hybrid simulation methods highlights the benefits of explicit solvent representations.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.cplett.2008.08.064
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261408011561
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectQM-MM
dc.subjectnitroxyl
dc.titleQM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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