Artículo
Esteban, A.L.; Díez, E.; Galache, M.P.; San Fabián, J.; Casanueva, J.; Contreras, R.H. "Vibrational contributions to vicinal proton-proton coupling constants3JHH" (2010) Molecular Physics. 108(5):583-595
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Abstract:
Vibrational contributions to the 3JHH couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three norbornane-type molecules, and 11 three-membered rings have been calculated at the DFT/B3LYP level for the Fermi contact term using a moderate sized basis set. When, for a data set of 70 couplings, the sums of the values for the equilibrium configurations Je and the respective vibrational contributions J300vib at 300K are multiplied by a factor of 0.8485, the corresponding predicted couplings Jpre are in good agreement with the experimental couplings Jexp with a standard deviation σ of 0.18 Hz. The same σ results when J pre values are obtained by multiplying the Je values by 0.9016. However, the vibrational contributions must be taken into account, together with the Je values, in order to achieve a procedure for a reliable and accurate prediction of 3JHH couplings since, globally, J300vib contributions amount to about 7% of the Je values and the correlation coefficient between J 300vib and Je is only 0.68 with a σ deviation of 0.20. The first and diagonal second derivatives of J with respect to each normal coordinate Qk, required to estimate the vibrational contributions, have been obtained from six Jk values computed for molecular geometries positively (+δQk) and negatively (-δQk) displaced from the equilibrium geometry along the normal coordinate Qk and using for δ the values 0.01, 0.05 and 0.10. The computational precision of the results obtained when using one, two and three δ values is analysed. © 2010 Taylor & Francis.
Registro:
| Documento: | Artículo |
| Título: | Vibrational contributions to vicinal proton-proton coupling constants3JHH |
| Autor: | Esteban, A.L.; Díez, E.; Galache, M.P.; San Fabián, J.; Casanueva, J.; Contreras, R.H. |
| Filiación: | Departamento de Química Física, Universidad de Alicante, Apartado 99, E-03080 Alicante, Spain Departamento de Química Física Aplicada, Facultad de Ciencias, Modulo 02, Universidad Autónoma de Madrid, E-28049 Madrid, Spain Departamento de Física, FCEyN, CONICET, Buenos Aires, Argentina |
| Palabras clave: | DFT/B3LYP; Numerical precision; Vibrational contributions; Vicinal coupling constants; Accurate prediction; Basis sets; Computational precision; Correlation coefficient; Data sets; Equilibrium configuration; Equilibrium geometries; Fermi contact term; Molecular geometries; Norbornane; Normal coordinate; Numerical precision; Proton coupling; Second derivatives; Standard deviation; Three-membered rings; Vibrational contributions; Vicinal coupling constants; Complexation; Protons; Couplings |
| Año: | 2010 |
| Volumen: | 108 |
| Número: | 5 |
| Página de inicio: | 583 |
| Página de fin: | 595 |
| DOI: | http://dx.doi.org/10.1080/00268971003630687 |
| Título revista: | Molecular Physics |
| Título revista abreviado: | Mol. Phys. |
| ISSN: | 00268976 |
| CODEN: | MOPHA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v108_n5_p583_Esteban |
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Citas:
---------- APA ----------
Esteban, A.L., Díez, E., Galache, M.P., San Fabián, J., Casanueva, J. & Contreras, R.H. (2010) . Vibrational contributions to vicinal proton-proton coupling constants3JHH. Molecular Physics, 108(5), 583-595.http://dx.doi.org/10.1080/00268971003630687
---------- CHICAGO ----------
Esteban, A.L., Díez, E., Galache, M.P., San Fabián, J., Casanueva, J., Contreras, R.H. "Vibrational contributions to vicinal proton-proton coupling constants3JHH" . Molecular Physics 108, no. 5 (2010) : 583-595.http://dx.doi.org/10.1080/00268971003630687
---------- MLA ----------
Esteban, A.L., Díez, E., Galache, M.P., San Fabián, J., Casanueva, J., Contreras, R.H. "Vibrational contributions to vicinal proton-proton coupling constants3JHH" . Molecular Physics, vol. 108, no. 5, 2010, pp. 583-595.http://dx.doi.org/10.1080/00268971003630687
---------- VANCOUVER ----------
Esteban, A.L., Díez, E., Galache, M.P., San Fabián, J., Casanueva, J., Contreras, R.H. Vibrational contributions to vicinal proton-proton coupling constants3JHH. Mol. Phys. 2010;108(5):583-595.http://dx.doi.org/10.1080/00268971003630687
