Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water

Autores
Caputo, Maria Cristina; Provasi, Patricio Federico; Benitez, Lucía; Georg, Herbert C.; Canuto, Sylvio; Coutinho, Kaline
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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).
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
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
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
Fil: Georg, Herbert C.. Universidade Federal de Goias; Brasil
Fil: Canuto, Sylvio. Universidade de Sao Paulo; Brasil
Fil: Coutinho, Kaline. Universidade de Sao Paulo; Brasil
Materia
Hydrogen Peroxide
Monte Carlo Simulation
Solvent
Hydrogen Bonds
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/16177
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/16177
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid waterCaputo, Maria CristinaProvasi, Patricio FedericoBenitez, LucíaGeorg, Herbert C.Canuto, SylvioCoutinho, KalineHydrogen PeroxideMonte Carlo SimulationSolventHydrogen Bondshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A 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).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; ArgentinaFil: 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; ArgentinaFil: 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; ArgentinaFil: Georg, Herbert C.. Universidade Federal de Goias; BrasilFil: Canuto, Sylvio. Universidade de Sao Paulo; BrasilFil: Coutinho, Kaline. Universidade de Sao Paulo; BrasilAmerican Chemical Society2014-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16177Caputo, 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; 6239-62471089-5639enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp411303ninfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp411303ninfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:01:19Zoai:ri.conicet.gov.ar:11336/16177instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:01:19.315CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
title Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
spellingShingle Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
Caputo, Maria Cristina
Hydrogen Peroxide
Monte Carlo Simulation
Solvent
Hydrogen Bonds
title_short Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
title_full Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
title_fullStr Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
title_full_unstemmed Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
title_sort Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Provasi, Patricio Federico
Benitez, Lucía
Georg, Herbert C.
Canuto, Sylvio
Coutinho, Kaline
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Provasi, Patricio Federico
Benitez, Lucía
Georg, Herbert C.
Canuto, Sylvio
Coutinho, Kaline
author_role author
author2 Provasi, Patricio Federico
Benitez, Lucía
Georg, Herbert C.
Canuto, Sylvio
Coutinho, Kaline
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Hydrogen Peroxide
Monte Carlo Simulation
Solvent
Hydrogen Bonds
topic Hydrogen Peroxide
Monte Carlo Simulation
Solvent
Hydrogen Bonds
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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).
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
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
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
Fil: Georg, Herbert C.. Universidade Federal de Goias; Brasil
Fil: Canuto, Sylvio. Universidade de Sao Paulo; Brasil
Fil: Coutinho, Kaline. Universidade de Sao Paulo; Brasil
description 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).
publishDate 2014
dc.date.none.fl_str_mv 2014-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/16177
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
1089-5639
url http://hdl.handle.net/11336/16177
identifier_str_mv 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
1089-5639
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp411303n
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp411303n
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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