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Abstract:

This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the 15 N NMR chemical shifts tensors. The DFT approach with the BLYP gradient corrected exchange correlation functional has been used because it can include electron correlation effects at a reasonable cost and is able to reproduce 15 N NMR chemical shifts with reasonable accuracy. The results obtained with the point charge models are compared with the experimental data and with results obtained using the cluster model, which includes explicitly neighboring molecular fragments. The results show that the point charge models can take into account solid state effects at a cost much lower than the cluster methods. © 1998 Elsevier Science B.V.

Registro:

Documento: Artículo
Título:Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors
Autor:Ferraro, M.B.; Repetto, V.; Facelli, J.C.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina
Ctr. for High Performance Computing, University of Utah, Salt Lake City, UT 84112, United States
Palabras clave:Chemical shift tensors; Intermolecular effects; Solid state effects; Calculations; Computer simulation; Correlation methods; Functions; Molecular dynamics; Chemical shift tensors; Intermolecular effects; Point charge models; Solid state effects; Nuclear magnetic resonance spectroscopy; nitrogen; article; chemical model; comparative study; nuclear magnetic resonance spectroscopy; Magnetic Resonance Spectroscopy; Models, Chemical; Nitrogen Isotopes
Año:1998
Volumen:10
Número:4
Página de inicio:185
Página de fin:189
DOI: http://dx.doi.org/10.1016/S0926-2040(97)00086-6
Título revista:Solid State Nuclear Magnetic Resonance
Título revista abreviado:Solid State Nucl Magn Reson
ISSN:09262040
CODEN:SSNRE
CAS:Nitrogen Isotopes
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09262040_v10_n4_p185_Ferraro

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Citas:

---------- APA ----------
Ferraro, M.B., Repetto, V. & Facelli, J.C. (1998) . Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors. Solid State Nuclear Magnetic Resonance, 10(4), 185-189.
http://dx.doi.org/10.1016/S0926-2040(97)00086-6
---------- CHICAGO ----------
Ferraro, M.B., Repetto, V., Facelli, J.C. "Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors" . Solid State Nuclear Magnetic Resonance 10, no. 4 (1998) : 185-189.
http://dx.doi.org/10.1016/S0926-2040(97)00086-6
---------- MLA ----------
Ferraro, M.B., Repetto, V., Facelli, J.C. "Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors" . Solid State Nuclear Magnetic Resonance, vol. 10, no. 4, 1998, pp. 185-189.
http://dx.doi.org/10.1016/S0926-2040(97)00086-6
---------- VANCOUVER ----------
Ferraro, M.B., Repetto, V., Facelli, J.C. Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors. Solid State Nucl Magn Reson. 1998;10(4):185-189.
http://dx.doi.org/10.1016/S0926-2040(97)00086-6