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Díez, E.; Casanueva, J.; San Fabián, J.; Esteban, A.L.; Galache, M.P.; Barone, V.; Peralta, J.E.; Contreras, R.H. "Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations" (2005) Molecular Physics. 103(9):1307-1326
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Abstract:

Vicinal coupling constants 3JHH have been calculated at the optimized geometries for a series of selected molecules with the aim of developing a practical procedure for predicting this kind of coupling. Calculations of couplings and optimizations of molecular geometries have been carried out at the DFT/B3LYP level using a moderate sized basis set. When the Fermi contact contributions to 3JHH calculated for 25 mono- and 23 1,1-di-substituted ethanes are multiplied by a factor of 0.904, the corresponding predicted couplings Jpre are in good agreement with the experimental Jexp couplings, with standard deviation σ of 0.10 Hz. When such a comparison is carried out for the remaining sets of molecules the σ deviation increases to 0.26 Hz for a dataset of 21 couplings from 11 monosubstituted cyclohexanes, to 0.19 Hz for a dataset of 40 couplings from 6 norbornane type molecules and to 0.25 Hz for a dataset of 54 couplings from 14 three-membered rings. For the complete dataset of 163 couplings the σ deviation amounts to 0.20 Hz. This figure is further reduced to 0.17 Hz by adding to the Jpre coupling a small correction given by the term -0.15cosφ, depending on the dihedral angle φ between the coupled protons. A larger σ deviation of 0.31 Hz was reported for the best empirically parameterized extended Karplus equation. DFT Jpre values could be further improved by more accurate calculations for the pertinent substituted ethane constituents of the molecule in question by applying a substituent effect model. © 2005 Taylor & Francis Group Ltd.

Registro:

Documento: Artículo
Título:Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations
Autor:Díez, E.; Casanueva, J.; San Fabián, J.; Esteban, A.L.; Galache, M.P.; Barone, V.; Peralta, J.E.; Contreras, R.H.
Filiación:Departamento de Química Física Aplicada, Facultad de Ciencias, C2, Universidad Autónoma de Madrid, E-28049, Madrid, Spain
Departamento de Química Física, Universidad de Alicante, Apartado 99, E-03080, Alicante, Spain
Department of Chemistry, Rice University, Houston, TX 77005-1892, United States
Departamento de Física, FCEyN, CONICET, (C1428EHA) Buenos Aires, Argentina
Palabras clave:Couplings; Data acquisition; Ethane; Mathematical models; Optimization; Probability density function; Cyclohexanes; Karplus equation; Molecular geometries; Vicinal coupling constants; Protons
Año:2005
Volumen:103
Número:9
Página de inicio:1307
Página de fin:1326
DOI: http://dx.doi.org/10.1080/00268970412331333131
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v103_n9_p1307_Diez

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Citas:

---------- APA ----------
Díez, E., Casanueva, J., San Fabián, J., Esteban, A.L., Galache, M.P., Barone, V., Peralta, J.E.,..., Contreras, R.H. (2005) . Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations. Molecular Physics, 103(9), 1307-1326.
http://dx.doi.org/10.1080/00268970412331333131
---------- CHICAGO ----------
Díez, E., Casanueva, J., San Fabián, J., Esteban, A.L., Galache, M.P., Barone, V., et al. "Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations" . Molecular Physics 103, no. 9 (2005) : 1307-1326.
http://dx.doi.org/10.1080/00268970412331333131
---------- MLA ----------
Díez, E., Casanueva, J., San Fabián, J., Esteban, A.L., Galache, M.P., Barone, V., et al. "Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations" . Molecular Physics, vol. 103, no. 9, 2005, pp. 1307-1326.
http://dx.doi.org/10.1080/00268970412331333131
---------- VANCOUVER ----------
Díez, E., Casanueva, J., San Fabián, J., Esteban, A.L., Galache, M.P., Barone, V., et al. Prediction of vicinal proton-proton coupling constants 3J HH from density functional theory calculations. Mol. Phys. 2005;103(9):1307-1326.
http://dx.doi.org/10.1080/00268970412331333131