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Abstract:

In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. © 2012 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study
Autor:Kjær, H.; Nielsen, M.R.; Pagola, G.I.; Ferraro, M.B.; Lazzeretti, P.; Sauer, S.P.A.
Filiación:Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon 1, (1428) Buenos Aires, Argentina
Dipartimento di Chimica dell'Universitá Degli Studi di Modena e Reggio Emilia, Via Campi 183, 41124 Modena, Italy
Palabras clave:basis set; chiral discrimination; nuclear magnetic resonance; second-order polarization propagator; spin-spin coupling constant polarizability; Basis sets; Chiral discrimination; Correlation effect; Correlation studies; Coupling constants; Density functionals; External electric field; J coupling; NMR coupling; One-electron basis; Polarizabilities; Second orders; Small molecules; Solvation effect; Spin-spin coupling constants; Wave function theory; Density functional theory; Hydrogen peroxide; Molecules; Polarization; Stereochemistry; Nuclear magnetic resonance; hydrogen peroxide; article; chemistry; nuclear magnetic resonance spectroscopy; quantum theory; standard; Hydrogen Peroxide; Magnetic Resonance Spectroscopy; Quantum Theory; Reference Standards
Año:2012
Volumen:33
Número:23
Página de inicio:1845
Página de fin:1853
DOI: http://dx.doi.org/10.1002/jcc.23013
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
CODEN:JCCHD
CAS:hydrogen peroxide, 7722-84-1; Hydrogen Peroxide, 7722-84-1
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v33_n23_p1845_Kjaer

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Citas:

---------- APA ----------
Kjær, H., Nielsen, M.R., Pagola, G.I., Ferraro, M.B., Lazzeretti, P. & Sauer, S.P.A. (2012) . Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study. Journal of Computational Chemistry, 33(23), 1845-1853.
http://dx.doi.org/10.1002/jcc.23013
---------- CHICAGO ----------
Kjær, H., Nielsen, M.R., Pagola, G.I., Ferraro, M.B., Lazzeretti, P., Sauer, S.P.A. "Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study" . Journal of Computational Chemistry 33, no. 23 (2012) : 1845-1853.
http://dx.doi.org/10.1002/jcc.23013
---------- MLA ----------
Kjær, H., Nielsen, M.R., Pagola, G.I., Ferraro, M.B., Lazzeretti, P., Sauer, S.P.A. "Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study" . Journal of Computational Chemistry, vol. 33, no. 23, 2012, pp. 1845-1853.
http://dx.doi.org/10.1002/jcc.23013
---------- VANCOUVER ----------
Kjær, H., Nielsen, M.R., Pagola, G.I., Ferraro, M.B., Lazzeretti, P., Sauer, S.P.A. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study. J. Comput. Chem. 2012;33(23):1845-1853.
http://dx.doi.org/10.1002/jcc.23013