Artículo
Suardíaz, R.; Pérez, C.; García de la Vega, J.M.; Fabián, J.S.; Contreras, R.H. "Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" (2007) Chemical Physics Letters. 442(1-3):119-123
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Abstract:
Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C-C) and σ(C-H) of the coupling pathway with the vicinal coupling constants is obtained. © 2007 Elsevier B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine |
| Autor: | Suardíaz, R.; Pérez, C.; García de la Vega, J.M.; Fabián, J.S.; Contreras, R.H. |
| Filiación: | 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, Madrid, 28049, Spain Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina |
| Palabras clave: | Chemical bonds; Mathematical models; Molecular dynamics; Molecular orbitals; Reaction kinetics; Bonding orbitals; Coupling constants; Hyperconjugation; NBO methodology; Amino acids |
| Año: | 2007 |
| Volumen: | 442 |
| Número: | 1-3 |
| Página de inicio: | 119 |
| Página de fin: | 123 |
| DOI: | http://dx.doi.org/10.1016/j.cplett.2007.05.049 |
| Título revista: | Chemical Physics Letters |
| Título revista abreviado: | Chem. Phys. Lett. |
| ISSN: | 00092614 |
| CODEN: | CHPLB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v442_n1-3_p119_Suardiaz |
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Citas:
---------- APA ----------
Suardíaz, R., Pérez, C., García de la Vega, J.M., Fabián, J.S. & Contreras, R.H. (2007) . Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine. Chemical Physics Letters, 442(1-3), 119-123.http://dx.doi.org/10.1016/j.cplett.2007.05.049
---------- CHICAGO ----------
Suardíaz, R., Pérez, C., García de la Vega, J.M., Fabián, J.S., Contreras, R.H. "Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" . Chemical Physics Letters 442, no. 1-3 (2007) : 119-123.http://dx.doi.org/10.1016/j.cplett.2007.05.049
---------- MLA ----------
Suardíaz, R., Pérez, C., García de la Vega, J.M., Fabián, J.S., Contreras, R.H. "Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" . Chemical Physics Letters, vol. 442, no. 1-3, 2007, pp. 119-123.http://dx.doi.org/10.1016/j.cplett.2007.05.049
---------- VANCOUVER ----------
Suardíaz, R., Pérez, C., García de la Vega, J.M., Fabián, J.S., Contreras, R.H. Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine. Chem. Phys. Lett. 2007;442(1-3):119-123.http://dx.doi.org/10.1016/j.cplett.2007.05.049
