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dc.contributor.author
Caputo, Maria Cristina
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Provasi, Patricio Federico
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Benitez, Lucía
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Georg, Herbert C.
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Canuto, Sylvio
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Coutinho, Kaline
dc.date.available
2017-05-09T20:28:37Z
dc.date.issued
2014-08
dc.identifier.citation
Caputo, Maria Cristina; Provasi, Patricio Federico; Benitez, Lucía; Georg, Herbert C.; Canuto, Sylvio; et al.; Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water; American Chemical Society; Journal Of Physical Chemistry A; 118; 32; 8-2014; 6239-6247
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/16177
dc.description.abstract
A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular structures generated by simulations in the NPT ensemble. The solute–solvent structure was analyzed in terms of radial distribution functions, and the solute–solvent hydrogen bonds were identified with geometric and energetic criteria. Approximately three water molecules are hydrogen bonded to H2O2 (0.6 and 0.8 in each hydrogen and oxygen atom, respectively, of the H2O2). Although, on average, both hydroxyls of the peroxide are equivalent, the distribution of hydrogen-bonded water molecules is highly asymmetric. Analyzing the statistics of the hydrogen bonds, we identify that only 34% of the configurations give symmetric distributions around the two hydroxyls of the H2O2 simultaneously. The magnetic shieldings and the indirect spin–spin coupling constants were calculated at the B3LYP/aug-cc-pVTZ and aug-cc-pVTZ-J computational level. We find that the solvent shields the oxygen and unshields the hydrogen atoms of the peroxide (+5.5 and −2.9 ppm, respectively), with large fluctuation from configuration to configuration in the oxygen case, an effect largely accounted for in terms of a single hydrogen bond with H2O2 as the proton donor. The most sensitive coupling in the presence of the solvent is observed to be the one-bond J(O,H).
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
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https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Hydrogen Peroxide
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Monte Carlo Simulation
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Solvent
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Hydrogen Bonds
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-02T18:18:00Z
dc.journal.volume
118
dc.journal.number
32
dc.journal.pagination
6239-6247
dc.journal.pais
Estados Unidos
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Washington
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Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
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Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
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Fil: Benitez, Lucía. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
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Fil: Georg, Herbert C.. Universidade Federal de Goias; Brasil
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Fil: Canuto, Sylvio. Universidade de Sao Paulo; Brasil
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Fil: Coutinho, Kaline. Universidade de Sao Paulo; Brasil
dc.journal.title
Journal Of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp411303n
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info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp411303n