Artículo
Ducati, L.C.; Contreras, R.H.; Tormena, C.F. "Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings" (2012) Journal of Physical Chemistry A. 116(20):4930-4933
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Abstract:
The second-rank tensor character of the paramagnetic spin-orbit and spin-dipolar contributions to nuclear spin-spin coupling constants is usually ignored when NMR measurements are carried out in the isotropic phase. However, in this study it is shown that isotropic 2J FF couplings strongly depend on the relative orientation of the C-F bonds containing the coupling nuclei and the eigenvectors of such tensors. Predictions about such effect are obtained using a qualitative approach based on the polarization propagator formalism at the RPA, and results are corroborated performing high-level ab initio spin-spin coupling calculations at the SOPPA(CCSD)/EPR-III/ /MP2/EPR-III level in a model system. It is highlighted that no calculations at the RPA level were carried out in this work. The quite promising results reported in this paper suggest that similar properties are expected to hold for the second-rank nuclear magnetic shielding tensor. © 2012 American Chemical Society.
Registro:
| Documento: | Artículo |
| Título: | Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings |
| Autor: | Ducati, L.C.; Contreras, R.H.; Tormena, C.F. |
| Filiación: | Chemistry Institute, State University of Campinas, Caixa Postal 6154, 13084-971 Campinas, SP, Brazil Department of Physics, University of Buenos Aires, IFIBA-CONICET, Buenos Aires, Argentina |
| Palabras clave: | Ab initio; C-F bonds; Geometrical effect; Isotropic phase; Model system; NMR measurements; Nuclear magnetic shieldings; Qualitative approach; Relative orientation; Spin orbits; Spin-spin coupling constants; Spin-spin couplings; Calculations; Couplings; Magnetic shielding; Paramagnetism; Tensors; Electron spin resonance spectroscopy; carbon; fluorine; article; chemistry; nuclear magnetic resonance spectroscopy; quantum theory; standard; Carbon; Fluorine; Magnetic Resonance Spectroscopy; Quantum Theory; Reference Standards |
| Año: | 2012 |
| Volumen: | 116 |
| Número: | 20 |
| Página de inicio: | 4930 |
| Página de fin: | 4933 |
| DOI: | http://dx.doi.org/10.1021/jp301912x |
| Título revista: | Journal of Physical Chemistry A |
| Título revista abreviado: | J Phys Chem A |
| ISSN: | 10895639 |
| CODEN: | JPCAF |
| CAS: | carbon, 7440-44-0; fluorine, 7782-41-4; Carbon, 7440-44-0; Fluorine, 7782-41-4 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v116_n20_p4930_Ducati |
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Citas:
---------- APA ----------
Ducati, L.C., Contreras, R.H. & Tormena, C.F. (2012) . Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings. Journal of Physical Chemistry A, 116(20), 4930-4933.http://dx.doi.org/10.1021/jp301912x
---------- CHICAGO ----------
Ducati, L.C., Contreras, R.H., Tormena, C.F. "Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings" . Journal of Physical Chemistry A 116, no. 20 (2012) : 4930-4933.http://dx.doi.org/10.1021/jp301912x
---------- MLA ----------
Ducati, L.C., Contreras, R.H., Tormena, C.F. "Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings" . Journal of Physical Chemistry A, vol. 116, no. 20, 2012, pp. 4930-4933.http://dx.doi.org/10.1021/jp301912x
---------- VANCOUVER ----------
Ducati, L.C., Contreras, R.H., Tormena, C.F. Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2 J FF couplings. J Phys Chem A. 2012;116(20):4930-4933.http://dx.doi.org/10.1021/jp301912x
