Artículo
Contreras, R.H.; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; De La García Vega, J.M. "NMR spin-spin coupling constants and hyperconjugative interactions" (2010) International Journal of Quantum Chemistry. 110(3):532-539
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Abstract:
The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | NMR spin-spin coupling constants and hyperconjugative interactions |
| Autor: | Contreras, R.H.; Suardíaz, R.; Pérez, C.; Crespo-Otero, R.; San Fabián, J.; De La García Vega, J.M. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and CONICET, Buenos Aires, Argentina Departamento de Química Física, Facultad de Química, Universidad de la Habana, La Habana 10400, Cuba Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain |
| Palabras clave: | Coupling constants; Hyperconjugative interactions; Natural bond orbitals; NJC; NMR; Coupling constants; Electronic factors; Fermi contact term; Hyperconjugative interactions; J coupling; Natural bond orbital; Qualitative analysis; Spin-spin coupling constants; Spin-spin couplings; Amino acids; Nuclear magnetic resonance; Organic acids; Sulfur compounds; Spin dynamics |
| Año: | 2010 |
| Volumen: | 110 |
| Número: | 3 |
| Página de inicio: | 532 |
| Página de fin: | 539 |
| DOI: | http://dx.doi.org/10.1002/qua.22136 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v110_n3_p532_Contreras |
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Citas:
---------- APA ----------
Contreras, R.H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J. & De La García Vega, J.M. (2010) . NMR spin-spin coupling constants and hyperconjugative interactions. International Journal of Quantum Chemistry, 110(3), 532-539.http://dx.doi.org/10.1002/qua.22136
---------- CHICAGO ----------
Contreras, R.H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., De La García Vega, J.M. "NMR spin-spin coupling constants and hyperconjugative interactions" . International Journal of Quantum Chemistry 110, no. 3 (2010) : 532-539.http://dx.doi.org/10.1002/qua.22136
---------- MLA ----------
Contreras, R.H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., De La García Vega, J.M. "NMR spin-spin coupling constants and hyperconjugative interactions" . International Journal of Quantum Chemistry, vol. 110, no. 3, 2010, pp. 532-539.http://dx.doi.org/10.1002/qua.22136
---------- VANCOUVER ----------
Contreras, R.H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., De La García Vega, J.M. NMR spin-spin coupling constants and hyperconjugative interactions. Int J Quantum Chem. 2010;110(3):532-539.http://dx.doi.org/10.1002/qua.22136
