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De Kowalewski, D.G.; Kowalewski, V.J.; Contreras, R.H.; Diez, E.; Esteban, A.L. "Conformational effects on 13C NMR parameters in alkyl formates" (1998) Magnetic Resonance in Chemistry. 36(5):336-342
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Abstract:

The 13C NMR spectra of a series of alkyl formates which show the coexistence of s-cis and s-trans rotamers at room temperature were measured at 125 MHz. 13C chemical shifts and 1J(CH) couplings are compared for both types of rotamers. Their differences are rationalized in terms of different intramolecular interactions. The 17O NMR spectra of these compounds could be observed only for the most abundant rotamer, which in all cases was identified as the s-cis rotamer. In the three members of this series with the shortest alkyl chains, a 2J(17O,1H) coupling constant of ca. 40 Hz was observed. In ethyl formate, 13C magnetic shielding constants were calculated using the LORG approach with ab initio optimized geometries in both types of rotamers for the carbon atom β to the dicoordinated oxygen atom. A comparison between the calculated and experimental values yields support for the rationalizations quoted above. © 1998 John Wiley & Sons, Ltd.

Registro:

Documento: Artículo
Título:Conformational effects on 13C NMR parameters in alkyl formates
Autor:De Kowalewski, D.G.; Kowalewski, V.J.; Contreras, R.H.; Diez, E.; Esteban, A.L.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, 1428 Buenos Aires, Argentina
Facultad de Ciencias C2-103, Univ. Autónoma de Madrid, 28049 Madrid, Spain
Depto. de Quim. Física, Universidad de Alicante, 03080 Alicante, Spain
Palabras clave:13C NMR; 17O NMR; Ab initio LORG study; Alkyl formates; Conformational effects; NMR
Año:1998
Volumen:36
Número:5
Página de inicio:336
Página de fin:342
DOI: http://dx.doi.org/10.1002/(SICI)1097-458X(199805)36:5<336::AID-OMR273<3.0.CO;2-C
Título revista:Magnetic Resonance in Chemistry
Título revista abreviado:Magn. Reson. Chem.
ISSN:07491581
CODEN:MRCHE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v36_n5_p336_DeKowalewski

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Citas:

---------- APA ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Diez, E. & Esteban, A.L. (1998) . Conformational effects on 13C NMR parameters in alkyl formates. Magnetic Resonance in Chemistry, 36(5), 336-342.
http://dx.doi.org/10.1002/(SICI)1097-458X(199805)36:5<336::AID-OMR273<3.0.CO;2-C
---------- CHICAGO ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Diez, E., Esteban, A.L. "Conformational effects on 13C NMR parameters in alkyl formates" . Magnetic Resonance in Chemistry 36, no. 5 (1998) : 336-342.
http://dx.doi.org/10.1002/(SICI)1097-458X(199805)36:5<336::AID-OMR273<3.0.CO;2-C
---------- MLA ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Diez, E., Esteban, A.L. "Conformational effects on 13C NMR parameters in alkyl formates" . Magnetic Resonance in Chemistry, vol. 36, no. 5, 1998, pp. 336-342.
http://dx.doi.org/10.1002/(SICI)1097-458X(199805)36:5<336::AID-OMR273<3.0.CO;2-C
---------- VANCOUVER ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Diez, E., Esteban, A.L. Conformational effects on 13C NMR parameters in alkyl formates. Magn. Reson. Chem. 1998;36(5):336-342.
http://dx.doi.org/10.1002/(SICI)1097-458X(199805)36:5<336::AID-OMR273<3.0.CO;2-C