Conformational effects on 13C NMR parameters in alkyl formates

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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 intramol...

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Detalles Bibliográficos
Autor principal: De Kowalewski, D.G
Otros Autores: Kowalewski, V.J, Contreras, Rubén Horacio, Diez, E., Esteban, A.L
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: John Wiley and Sons Ltd 1998
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a De Kowalewski, D.G. 
245 1 0 |a Conformational effects on 13C NMR parameters in alkyl formates 
260 |b John Wiley and Sons Ltd  |c 1998 
270 1 0 |m Esteban, A.L.; Depto. de Quim. Física, Universidad de Alicante, 03080 Alicante, Spain 
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504 |a De Kowalewski, D.G., Kowalewski, V.J., Botek, E., Contreras, R.H., Facelli, J.C., (1997) Magn. Reson. Chem., 35, p. 351 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, 1428 Buenos Aires, Argentina 
593 |a Facultad de Ciencias C2-103, Univ. Autónoma de Madrid, 28049 Madrid, Spain 
593 |a Depto. de Quim. Física, Universidad de Alicante, 03080 Alicante, Spain 
690 1 0 |a 13C NMR 
690 1 0 |a 17O NMR 
690 1 0 |a AB INITIO LORG STUDY 
690 1 0 |a ALKYL FORMATES 
690 1 0 |a CONFORMATIONAL EFFECTS 
690 1 0 |a NMR 
700 1 |a Kowalewski, V.J. 
700 1 |a Contreras, Rubén Horacio 
700 1 |a Diez, E. 
700 1 |a Esteban, A.L. 
773 0 |d John Wiley and Sons Ltd, 1998  |g v. 36  |h pp. 336-342  |k n. 5  |p Magn. Reson. Chem.  |x 07491581  |w (AR-BaUEN)CENRE-972  |t Magnetic Resonance in Chemistry 
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