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Abstract:

We have investigated the structure and the vibrational spectrum of peroxynitrite anion in aqueous solution by means of combined quantum-classical (QM/MM) molecular dynamics simulations. In our QM/MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set and the solvent was described using the mean-field TIP4P and the polarizable TIP4P-FQ force fields. The choice of basis sets, functionals and force field parameters has been validated by performing calculations on isolated peroxynitrite and on small peroxynitrite-water complexes. Poor values for isolated peroxynitrite structural properties and vibrational frequencies are found for most ab initio methods, particularly regarding the ON-OO- bond distance and the harmonic stretching frequency, probably due to the singlet-triplet instability found in the HF wave function. On the other hand, DFT methods yield results in better agreement with high level CCSD(T) ab initio calculations. We have computed the vibrational spectrum for aqueous peroxynitrite by calculating the Fourier transform of the velocity autocorrelation function extracted from the QM-MM molecular dynamics simulations. Our computational scheme, which allows for the inclusion of both anharmonicity and solvent effects, is able to clarify previous discrepancies regarding the experimental spectra assignments and to shed light on the subtle interplay between solvation and peroxynitrite structure and properties. © 2005 American Chemical Society.

Registro:

Documento: Artículo
Título:Solvent effects on peroxynitrite structure and properties from QM/MM simulations
Autor:Lebrero, M.C.G.; Perissinotti, L.L.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE-CONICET, Ciudad Universitaria, Pabellón 2, C1428EHA, Buenos Aires, Argentina
Palabras clave:Computer simulation; Molecular dynamics; Molecular structure; Probability density function; Quantum theory; Solvents; Anharmonicity; Density functional theory; Peroxynitrite structure; Solvent effects; Nitrogen compounds; peroxynitrous acid; water; article; chemical model; chemical structure; chemistry; computer simulation; solution and solubility; Computer Simulation; Models, Chemical; Molecular Structure; Peroxynitrous Acid; Solutions; Water
Año:2005
Volumen:109
Número:42
Página de inicio:9598
Página de fin:9604
DOI: http://dx.doi.org/10.1021/jp054224l
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
CAS:peroxynitrous acid, 14691-52-2; water, 7732-18-5; Peroxynitrous Acid, 14691-52-2; Solutions; Water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n42_p9598_Lebrero

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Citas:

---------- APA ----------
Lebrero, M.C.G., Perissinotti, L.L. & Estrin, D.A. (2005) . Solvent effects on peroxynitrite structure and properties from QM/MM simulations. Journal of Physical Chemistry A, 109(42), 9598-9604.
http://dx.doi.org/10.1021/jp054224l
---------- CHICAGO ----------
Lebrero, M.C.G., Perissinotti, L.L., Estrin, D.A. "Solvent effects on peroxynitrite structure and properties from QM/MM simulations" . Journal of Physical Chemistry A 109, no. 42 (2005) : 9598-9604.
http://dx.doi.org/10.1021/jp054224l
---------- MLA ----------
Lebrero, M.C.G., Perissinotti, L.L., Estrin, D.A. "Solvent effects on peroxynitrite structure and properties from QM/MM simulations" . Journal of Physical Chemistry A, vol. 109, no. 42, 2005, pp. 9598-9604.
http://dx.doi.org/10.1021/jp054224l
---------- VANCOUVER ----------
Lebrero, M.C.G., Perissinotti, L.L., Estrin, D.A. Solvent effects on peroxynitrite structure and properties from QM/MM simulations. J Phys Chem A. 2005;109(42):9598-9604.
http://dx.doi.org/10.1021/jp054224l