Artículo
Biekofsky, R.R.; Pomilio, A.B.; Contreras, R.H.; Orendt, A.M.; Facelli, J.C. "Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives" (1990) Journal of Physical Chemistry. 94(19):7418-7423
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Abstract:
17O NMR data at natural abundance in toluene-d8 at 74°C were obtained for aromatic compounds containing methoxy and methylenedioxy groups as side-chains substituents. 17O chemical shifts of this series of compounds are significantly influenced by both electronic and steric effects. Ortho electronic and steric substituent chemical shift effects for methoxy and methylenedioxy groups were estimated. Ab initio calculations at the 4-31G level were used to determine geometries of the compounds to gain insight into the structural aspects of these compounds. A correlation between the calculated bond orders, PCAr-O, and the 17O chemical shift was found. © 1990 American Chemical Society.
Registro:
| Documento: | Artículo |
| Título: | Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| Autor: | Biekofsky, R.R.; Pomilio, A.B.; Contreras, R.H.; Orendt, A.M.; Facelli, J.C. |
| Filiación: | Departamento de Química Organica, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires (1428), Argentina Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires (1428), Argentina Department of Chemistry, University of Utah, Salt Lake City, UT 84112, United States Utah Supercomputing Institute, Department of Chemistry, University of Utah, Salt Lake City, UT 84112, United States Argentine National Research Council (CONICET) |
| Año: | 1990 |
| Volumen: | 94 |
| Número: | 19 |
| Página de inicio: | 7418 |
| Página de fin: | 7423 |
| Título revista: | Journal of Physical Chemistry |
| ISSN: | 00223654 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky |
Citas:
---------- APA ----------
Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Orendt, A.M. & Facelli, J.C. (1990) . Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives. Journal of Physical Chemistry, 94(19), 7418-7423.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky [ ]
---------- CHICAGO ----------
Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Orendt, A.M., Facelli, J.C. "Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives" . Journal of Physical Chemistry 94, no. 19 (1990) : 7418-7423.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky [ ]
---------- MLA ----------
Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Orendt, A.M., Facelli, J.C. "Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives" . Journal of Physical Chemistry, vol. 94, no. 19, 1990, pp. 7418-7423.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky [ ]
---------- VANCOUVER ----------
Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Orendt, A.M., Facelli, J.C. Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives. 1990;94(19):7418-7423.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky [ ]
