Artículo
Díez, E.; Esteban, A.L.; San Fabián, J.; Galache, M.P.; Casanueva, J.; Contreras, R.H. "Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH" (2014) Molecular Physics. 112(16):2138-2154
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Abstract:
Equations for the intramolecular surfaces of the 3HH coupling constants in ethane, ethylene, and acetylene are formulated, and the corresponding coefficients are estimated from calculations at the DFT/B3LYP level. The chosen variables are changes in bond lengths, in the torsion angle Pdbl between the coupled protons Ha and Hb, in bond angles, and in dihedral angles. The 3HH surface of ethane is formulated as an extended Karplus equation with the coefficients of a truncated Fourier series on the torsion angle Pdbl expanded as second-order Taylor series in the chosen variables taking into account the invariance of 3HH under reflections and rotations of nuclear coordinates. Partial vibrational contributions from linear and square terms corresponding to changes in the geometry of the Ha - Ca - Cb - Hb fragment are important while those from cross terms are small with a few exceptions. The 3HH surface of ethane is useful to predict contributions to 3HH from changes in local geometry of derivatives but vibrational contributions are predicted less satisfactorily. The predicted values at the B3LYP/BS2 level of the 3HH couplings (vibrational contributions at 300 K) from equilibrium geometries are 9.79 (-0.17) for acetylene, and 17.08 (1.93) and 10.73(0.93) for the trans and cis couplings of ethylene. © 2014 Taylor & Francis.
Registro:
| Documento: | Artículo |
| Título: | Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH |
| Autor: | Díez, E.; Esteban, A.L.; San Fabián, J.; Galache, M.P.; Casanueva, J.; Contreras, R.H. |
| Filiación: | Departamento de Química Física Aplicada, Facultad de Ciencias C-2, Universidad Autónoma de Madrid, Madrid, Spain Departamento de Química Física, Universidad de Alicante, Alicante, Spain Departamento de Física, Universidad de Buenos Aires, Buenos Aires, Argentina |
| Palabras clave: | DFT/B3LYP; extended Karplus equations; intramolecular surfaces; vibrational contributions; vicinal coupling constants; Acetylene; Couplings; Ethane; Ethylene; Fourier series; Geometry; Lighting; Torsional stress; DFT/B3LYP; Equilibrium geometries; Karplus equation; Nuclear coordinates; Proton-proton coupling constants; Truncated Fourier series; Vibrational contributions; Vicinal coupling constants; Protons |
| Año: | 2014 |
| Volumen: | 112 |
| Número: | 16 |
| Página de inicio: | 2138 |
| Página de fin: | 2154 |
| DOI: | http://dx.doi.org/10.1080/00268976.2014.891768 |
| Título revista: | Molecular Physics |
| Título revista abreviado: | Mol. Phys. |
| ISSN: | 00268976 |
| CODEN: | MOPHA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v112_n16_p2138_Diez |
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Citas:
---------- APA ----------
Díez, E., Esteban, A.L., San Fabián, J., Galache, M.P., Casanueva, J. & Contreras, R.H. (2014) . Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH. Molecular Physics, 112(16), 2138-2154.http://dx.doi.org/10.1080/00268976.2014.891768
---------- CHICAGO ----------
Díez, E., Esteban, A.L., San Fabián, J., Galache, M.P., Casanueva, J., Contreras, R.H. "Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH" . Molecular Physics 112, no. 16 (2014) : 2138-2154.http://dx.doi.org/10.1080/00268976.2014.891768
---------- MLA ----------
Díez, E., Esteban, A.L., San Fabián, J., Galache, M.P., Casanueva, J., Contreras, R.H. "Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH" . Molecular Physics, vol. 112, no. 16, 2014, pp. 2138-2154.http://dx.doi.org/10.1080/00268976.2014.891768
---------- VANCOUVER ----------
Díez, E., Esteban, A.L., San Fabián, J., Galache, M.P., Casanueva, J., Contreras, R.H. Intramolecular surfaces for vicinal proton-proton coupling constants 3 J HH. Mol. Phys. 2014;112(16):2138-2154.http://dx.doi.org/10.1080/00268976.2014.891768
