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Abstract:

In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F, C), J(F, F) and J(F, H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3J(F, F) and 5J(F, F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome.

Registro:

Documento: Artículo
Título:Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
Autor:Peralta, J.E.; Barone, V.; Ruiz de Azúa, M.C.; Contreras, R.H.
Filiación:Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina
Palabras clave:Fluorine compounds; Nuclear magnetic resonance spectroscopy; Numerical analysis; Perturbation techniques; Probability density function; Stereochemistry; Unsaturated compounds; Difluorobenzenes; Spin dipolar contribution; Spin spin coupling constants; Molecular physics
Año:2001
Volumen:99
Número:8
Página de inicio:655
Página de fin:661
DOI: http://dx.doi.org/10.1080/00268970010023426
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v99_n8_p655_Peralta

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Citas:

---------- APA ----------
Peralta, J.E., Barone, V., Ruiz de Azúa, M.C. & Contreras, R.H. (2001) . Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants. Molecular Physics, 99(8), 655-661.
http://dx.doi.org/10.1080/00268970010023426
---------- CHICAGO ----------
Peralta, J.E., Barone, V., Ruiz de Azúa, M.C., Contreras, R.H. "Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants" . Molecular Physics 99, no. 8 (2001) : 655-661.
http://dx.doi.org/10.1080/00268970010023426
---------- MLA ----------
Peralta, J.E., Barone, V., Ruiz de Azúa, M.C., Contreras, R.H. "Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants" . Molecular Physics, vol. 99, no. 8, 2001, pp. 655-661.
http://dx.doi.org/10.1080/00268970010023426
---------- VANCOUVER ----------
Peralta, J.E., Barone, V., Ruiz de Azúa, M.C., Contreras, R.H. Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants. Mol. Phys. 2001;99(8):655-661.
http://dx.doi.org/10.1080/00268970010023426