Artículo
Biekofsky, R.R.; Pomilio, A.B.; Econteras, R.H.; de Kowalewski, D.G.; Facelli, J.C. "Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles" (1989) Magnetic Resonance in Chemistry. 27(2):158-161
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Abstract:
Aromatic 13C chemical shifts are reported for a number of ortho‐substituted anisoles. Quantitative determination of the substituent chemical shift (SCS) effects of the methoxy group with a fixed coplanar conformation on aryl carbon nuclei was achieved using experimental and theoretical methods. The experimental values were compared with those calculated through the use of the additivity, and a systematic departure from additivity was found for carbon nuclei in ortho positions. Ortho‐SCSs were found to be non‐equivalent, and the ortho effect on the carbon cis to the fixed methoxy moiety was more shielding than in anisole. The IGLO (Individual Gauge for Localized Orbitals) method was used to calculate the SCSs. Experimental and theoretical trends obtained for the influence of the side‐chain conformations on chemical shifts are in very good agreement with each other, and with recent results obtained by solid‐state NMR. Copyright © 1989 John Wiley & Sons, Ltd.
Registro:
| Documento: | Artículo |
| Título: | Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles |
| Autor: | Biekofsky, R.R.; Pomilio, A.B.; Econteras, R.H.; de Kowalewski, D.G.; Facelli, J.C. |
| Filiación: | Departamento de Química Organica, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Pabellon II,Ciudad Universitaria, Buenos Aires, 1428, Argentina Departemento de Física, Facultad de Ciencias Exactas Y Naturals, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina Department of Chemistry, University of Utah, Salt Lake City, Utah, 84112, United States Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, 1428, Argentina |
| Palabras clave: | 13C NMR; Methoxy group conformational effect; ortho‐Substituted anisoles; Substituent chemical shifts |
| Año: | 1989 |
| Volumen: | 27 |
| Número: | 2 |
| Página de inicio: | 158 |
| Página de fin: | 161 |
| DOI: | http://dx.doi.org/10.1002/mrc.1260270213 |
| Título revista: | Magnetic Resonance in Chemistry |
| Título revista abreviado: | Magn. Reson. Chem. |
| ISSN: | 07491581 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v27_n2_p158_Biekofsky |
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Citas:
---------- APA ----------
Biekofsky, R.R., Pomilio, A.B., Econteras, R.H., de Kowalewski, D.G. & Facelli, J.C. (1989) . Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles. Magnetic Resonance in Chemistry, 27(2), 158-161.http://dx.doi.org/10.1002/mrc.1260270213
---------- CHICAGO ----------
Biekofsky, R.R., Pomilio, A.B., Econteras, R.H., de Kowalewski, D.G., Facelli, J.C. "Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles" . Magnetic Resonance in Chemistry 27, no. 2 (1989) : 158-161.http://dx.doi.org/10.1002/mrc.1260270213
---------- MLA ----------
Biekofsky, R.R., Pomilio, A.B., Econteras, R.H., de Kowalewski, D.G., Facelli, J.C. "Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles" . Magnetic Resonance in Chemistry, vol. 27, no. 2, 1989, pp. 158-161.http://dx.doi.org/10.1002/mrc.1260270213
---------- VANCOUVER ----------
Biekofsky, R.R., Pomilio, A.B., Econteras, R.H., de Kowalewski, D.G., Facelli, J.C. Experimental and theoretical study of the methoxy group conformational effect on 13C chemical shifts in ortho‐substituted anisoles. Magn. Reson. Chem. 1989;27(2):158-161.http://dx.doi.org/10.1002/mrc.1260270213
