Vicinal NMR proton - Proton coupling constants. An NBO analysis
A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i)...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v105_n21_p5298_Esteban |
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todo:paper_10895639_v105_n21_p5298_Esteban2023-10-03T16:04:27Z Vicinal NMR proton - Proton coupling constants. An NBO analysis Esteban, A.L. Galache, M.P. Mora, F. Díez, E. Casanueva, J. San Fabián, J. Barone, V. Peralta, J.E. Contreras, R.H. Proton-proton coupling constants Chemical bonds Fluorine Hydrogen Nuclear magnetic resonance Paraffins Protons Molecular dynamics A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i) the SOS scheme is used to calculate 3JHH; (ii) the same calculation is repeated after deleting the relevant off-diagonal elements in the NBO Fock matrix; (iii) Jmn* is obtained as the difference between those calculated in steps i and ii. Application of this method to the ethane and fluoroethane molecules shows that the main contribution to 3JHH comes from the through space term while the substitution of a hydrogen in ethane by a fluorine changes this through space term and, in addition, gives a direct contribution to 3JHH. © 2001 American Chemical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v105_n21_p5298_Esteban |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Proton-proton coupling constants Chemical bonds Fluorine Hydrogen Nuclear magnetic resonance Paraffins Protons Molecular dynamics |
| spellingShingle |
Proton-proton coupling constants Chemical bonds Fluorine Hydrogen Nuclear magnetic resonance Paraffins Protons Molecular dynamics Esteban, A.L. Galache, M.P. Mora, F. Díez, E. Casanueva, J. San Fabián, J. Barone, V. Peralta, J.E. Contreras, R.H. Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| topic_facet |
Proton-proton coupling constants Chemical bonds Fluorine Hydrogen Nuclear magnetic resonance Paraffins Protons Molecular dynamics |
| description |
A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i) the SOS scheme is used to calculate 3JHH; (ii) the same calculation is repeated after deleting the relevant off-diagonal elements in the NBO Fock matrix; (iii) Jmn* is obtained as the difference between those calculated in steps i and ii. Application of this method to the ethane and fluoroethane molecules shows that the main contribution to 3JHH comes from the through space term while the substitution of a hydrogen in ethane by a fluorine changes this through space term and, in addition, gives a direct contribution to 3JHH. © 2001 American Chemical Society. |
| format |
JOUR |
| author |
Esteban, A.L. Galache, M.P. Mora, F. Díez, E. Casanueva, J. San Fabián, J. Barone, V. Peralta, J.E. Contreras, R.H. |
| author_facet |
Esteban, A.L. Galache, M.P. Mora, F. Díez, E. Casanueva, J. San Fabián, J. Barone, V. Peralta, J.E. Contreras, R.H. |
| author_sort |
Esteban, A.L. |
| title |
Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| title_short |
Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| title_full |
Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| title_fullStr |
Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| title_full_unstemmed |
Vicinal NMR proton - Proton coupling constants. An NBO analysis |
| title_sort |
vicinal nmr proton - proton coupling constants. an nbo analysis |
| url |
http://hdl.handle.net/20.500.12110/paper_10895639_v105_n21_p5298_Esteban |
| work_keys_str_mv |
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1807322061514735616 |