Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
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 struct...
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paper:paper_10895639_v118_n32_p6239_Caputo2023-06-08T16:06:33Z Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water Caputo, María Cristina 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 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. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n32_p6239_Caputo http://hdl.handle.net/20.500.12110/paper_10895639_v118_n32_p6239_Caputo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Caputo, María Cristina Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water |
| topic_facet |
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 |
| 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 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. |
| author |
Caputo, María Cristina |
| author_facet |
Caputo, María Cristina |
| author_sort |
Caputo, María Cristina |
| title |
Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water |
| 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 |
| publishDate |
2014 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n32_p6239_Caputo http://hdl.handle.net/20.500.12110/paper_10895639_v118_n32_p6239_Caputo |
| work_keys_str_mv |
AT caputomariacristina montecarloquantummechanicsstudyofmagneticpropertiesofhydrogenperoxideinliquidwater |
| _version_ |
1768546640260497408 |