Artículo
San Fabián, J.; García De La Vega, J.M.; Suardíaz, R.; Fernández-Oliva, M.; Pérez, C.; Crespo-Otero, R.; Contreras, R.H. "Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH" (2013) Magnetic Resonance in Chemistry. 51(12):775-787
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Abstract:
Optimized shifting and/or scaling factors for calculating one-bond carbon-hydrogen spin-spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIII-su3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4-6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets. Copyright © 2013 John Wiley & Sons, Ltd.
Registro:
| Documento: | Artículo |
| Título: | Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH |
| Autor: | San Fabián, J.; García De La Vega, J.M.; Suardíaz, R.; Fernández-Oliva, M.; Pérez, C.; Crespo-Otero, R.; Contreras, R.H. |
| Filiación: | Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autõnoma de Madrid, 28049 Madrid, Spain Department de Química, Institut de Biotecnologia i de Biomedicina (IBB), Universitat Autõnoma de Barcelona, 08193 Bellaterra, Barcelona, Spain Departamento de Química Física, Facultad de Química, Universidad de la Habana, La Habana 10400, Cuba Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany Departamento de Física, Universidad de Buenos Aires, IFIBA-CONICET, Buenos Aires, Argentina |
| Palabras clave: | basis sets; coupling constants; density functional; NMR spectroscopy; article; basis sets; coupling constants; density functional; nuclear magnetic resonance spectroscopy; quantum theory; standard; basis sets; coupling constants; density functional; NMR spectroscopy; Magnetic Resonance Spectroscopy; Quantum Theory; Reference Standards |
| Año: | 2013 |
| Volumen: | 51 |
| Número: | 12 |
| Página de inicio: | 775 |
| Página de fin: | 787 |
| DOI: | http://dx.doi.org/10.1002/mrc.4014 |
| Título revista: | Magnetic Resonance in Chemistry |
| Título revista abreviado: | Magn. Reson. Chem. |
| ISSN: | 07491581 |
| CODEN: | MRCHE |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v51_n12_p775_SanFabian |
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Citas:
---------- APA ----------
San Fabián, J., García De La Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R. & Contreras, R.H. (2013) . Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. Magnetic Resonance in Chemistry, 51(12), 775-787.http://dx.doi.org/10.1002/mrc.4014
---------- CHICAGO ----------
San Fabián, J., García De La Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., et al. "Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH" . Magnetic Resonance in Chemistry 51, no. 12 (2013) : 775-787.http://dx.doi.org/10.1002/mrc.4014
---------- MLA ----------
San Fabián, J., García De La Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., et al. "Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH" . Magnetic Resonance in Chemistry, vol. 51, no. 12, 2013, pp. 775-787.http://dx.doi.org/10.1002/mrc.4014
---------- VANCOUVER ----------
San Fabián, J., García De La Vega, J.M., Suardíaz, R., Fernández-Oliva, M., Pérez, C., Crespo-Otero, R., et al. Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. Magn. Reson. Chem. 2013;51(12):775-787.http://dx.doi.org/10.1002/mrc.4014
