Artículo

Caputo, M.C.; Provasi, P.F.; Benitez, L.; Georg, H.C.; Canuto, S.; Coutinho, K. "Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water" (2014) Journal of Physical Chemistry A. 118(32):6239-6247
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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 H2O 2 (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). © 2014 American Chemical Society.

Registro:

Documento: Artículo
Título:Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
Autor:Caputo, M.C.; Provasi, P.F.; Benitez, L.; Georg, H.C.; Canuto, S.; Coutinho, K.
Filiación:Departamento de Física, FCEN, Ciudad Universitaria, 1428, Buenos Aires, Argentina
Department of Physics - IMIT, Northeastern University, Av. Libertad 5500, Corrientes, Argentina
Instituto de Física, Universidade Federal de Goiás, CP 131, 74001-970 Goiânia, GO, Brazil
Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, Brazil
Palabras clave:Atoms; Hydrogen peroxide; Magnetic properties; Molecules; Monte Carlo methods; Oxidation; Oxygen; Peroxides; Quantum theory; Solvents; Computational level; Hydrogen-bonded water molecules; Indirect spin-spin coupling; Radial distribution functions; Solvent effects; Super-molecular structures; Symmetric distributions; Theoretical study; Hydrogen bonds; hydrogen peroxide; water; chemistry; magnetism; Monte Carlo method; quantum theory; Hydrogen Peroxide; Magnetic Phenomena; Monte Carlo Method; Quantum Theory; Water
Año:2014
Volumen:118
Número:32
Página de inicio:6239
Página de fin:6247
DOI: http://dx.doi.org/10.1021/jp411303n
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:hydrogen peroxide, 7722-84-1; water, 7732-18-5; Hydrogen Peroxide; Water
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n32_p6239_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Provasi, P.F., Benitez, L., Georg, H.C., Canuto, S. & Coutinho, K. (2014) . Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water. Journal of Physical Chemistry A, 118(32), 6239-6247.
http://dx.doi.org/10.1021/jp411303n
---------- CHICAGO ----------
Caputo, M.C., Provasi, P.F., Benitez, L., Georg, H.C., Canuto, S., Coutinho, K. "Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water" . Journal of Physical Chemistry A 118, no. 32 (2014) : 6239-6247.
http://dx.doi.org/10.1021/jp411303n
---------- MLA ----------
Caputo, M.C., Provasi, P.F., Benitez, L., Georg, H.C., Canuto, S., Coutinho, K. "Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water" . Journal of Physical Chemistry A, vol. 118, no. 32, 2014, pp. 6239-6247.
http://dx.doi.org/10.1021/jp411303n
---------- VANCOUVER ----------
Caputo, M.C., Provasi, P.F., Benitez, L., Georg, H.C., Canuto, S., Coutinho, K. Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water. J Phys Chem A. 2014;118(32):6239-6247.
http://dx.doi.org/10.1021/jp411303n