Artículo
Abstract:
A multiple linear regression analysis has been carried out using the Kamlet-Abboud-Taft solvatochromic parameters in order to quantify the solvent effects on the 17O chemical shifts of methyl formate (MF). The influence of the solvents upon the carbonyl oxygen chemical shifts is smaller for MF than for N-methylform-amide (NMF). The influence (in parts per million) of the solvent polarity-polarizability reduces from −21.9π* in amides to −9.6π* in MF. The influence of the solvent hydrogen-bond-donor acidities reduces from −42.0α in formamides to −16.9α in MF. The solvent effects upon the dicoordinated oxygen chemical shifts of MF are smaller in magnitude and opposite in direction, i.e., 4.8π* and 2.6α, than those for the carbonyl oxygen. 17O hydration shifts have been calculated for the NMF + (H2O)6 and MF + (H2O)5 complexes by the ab initio GIAO method at the 6-311 + G** level. The hydration shifts calculated for the carbonyl oxygens of NMF and MF and for the dicoordinated oxygen of MF, −102.4, −64.7, and 17.6 ppm, respectively, show the same trend as the corresponding empirical hydration shifts, −101.7, −42.0, and 14.2 ppm. © 2001 Academic Press.
Registro:
| Documento: | Artículo |
| Título: | Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships |
| Autor: | De Kowalewski, D.G.; Kowalewski, V.J.; Contreras, R.H.; Díez, E.; Casanueva, J.; San Fabián, J.; Esteban, A.L.; Galache, M.P. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and CONICET, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, E-28049, Madrid, Spain Departamento de Química Física, Facultad de Ciencias, Universidad de Alicante, E-03080, Alicante, Spain |
| Palabras clave: | article |
| Año: | 2001 |
| Volumen: | 148 |
| Número: | 1 |
| Página de inicio: | 1 |
| Página de fin: | 10 |
| DOI: | http://dx.doi.org/10.1006/jmre.2000.2200 |
| Título revista: | Journal of Magnetic Resonance |
| Título revista abreviado: | J. Magn. Reson. |
| ISSN: | 10907807 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10907807_v148_n1_p1_DeKowalewski |
Citas:
---------- APA ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Díez, E., Casanueva, J., San Fabián, J., Esteban, A.L.,..., Galache, M.P. (2001) . Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships. Journal of Magnetic Resonance, 148(1), 1-10.http://dx.doi.org/10.1006/jmre.2000.2200
---------- CHICAGO ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Díez, E., Casanueva, J., San Fabián, J., et al. "Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships" . Journal of Magnetic Resonance 148, no. 1 (2001) : 1-10.http://dx.doi.org/10.1006/jmre.2000.2200
---------- MLA ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Díez, E., Casanueva, J., San Fabián, J., et al. "Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships" . Journal of Magnetic Resonance, vol. 148, no. 1, 2001, pp. 1-10.http://dx.doi.org/10.1006/jmre.2000.2200
---------- VANCOUVER ----------
De Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Díez, E., Casanueva, J., San Fabián, J., et al. Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships. J. Magn. Reson. 2001;148(1):1-10.http://dx.doi.org/10.1006/jmre.2000.2200
