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
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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
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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
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Volumen: | 99
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Número: | 8
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Página de inicio: | 655
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Página de fin: | 661
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DOI: |
http://dx.doi.org/10.1080/00268970010023426 |
Título revista: | Molecular Physics
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Título revista abreviado: | Mol. Phys.
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ISSN: | 00268976
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CODEN: | MOPHA
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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