Abstract:
Shielding constants of 13 C nuclei calculated for different conformations of 2-methoxynaphthalene and 2-vinyloxynaphthalene molecules by the GIAO ab initio method in the D95** basis set indicate a strong shielding effect of the intramolecular interaction between the polar O - C bond of the substituent and the polarizable π-bond of the naphthyl moiety on the C atom in cis-position. The results obtained are in agreement with the experimentally found trends of changes in the chemical shifts of 13 C nuclei and are in reasonable quantitative agreement with experimental data.
Registro:
Documento: |
Artículo
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Título: | Effect of intramolecular interaction between polar and polarizable bonds on 13 C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: An ab initio study |
Autor: | Afonin, A.V.; Ferraro, M.B.; Contreras, R.H.; Facelli, J.C. |
Filiación: | Irkutsk Institute of Chemistry, Siberian Br. of the Russ. A., 1 ul. Favorskogo, 664033 Irkutsk, Russian Federation Department of Physics, Fac. of Exact and Natural Sciences, University of Buenos Aires, Buenos Aires, 1428, Argentina Department of Chemistry, Utah Supercomputing Institute, University of Utah, Salt Lake City, UT 84112, United States
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Palabras clave: | 2-methoxy- and 2-vinyloxynaphthalenes; Ab initio calculations; Effect of conformation on the 13 C shielding constants; GIAO method |
Año: | 1999
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Volumen: | 48
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Número: | 6
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Página de inicio: | 1054
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Página de fin: | 1058
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DOI: |
http://dx.doi.org/10.1007/BF02496000 |
Título revista: | Russian Chemical Bulletin
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Título revista abreviado: | Russ. Chem. Bull.
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ISSN: | 10665285
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CODEN: | RCBUE
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v48_n6_p1054_Afonin |
Referencias:
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Citas:
---------- APA ----------
Afonin, A.V., Ferraro, M.B., Contreras, R.H. & Facelli, J.C.
(1999)
. Effect of intramolecular interaction between polar and polarizable bonds on 13 C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: An ab initio study. Russian Chemical Bulletin, 48(6), 1054-1058.
http://dx.doi.org/10.1007/BF02496000---------- CHICAGO ----------
Afonin, A.V., Ferraro, M.B., Contreras, R.H., Facelli, J.C.
"Effect of intramolecular interaction between polar and polarizable bonds on 13 C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: An ab initio study"
. Russian Chemical Bulletin 48, no. 6
(1999) : 1054-1058.
http://dx.doi.org/10.1007/BF02496000---------- MLA ----------
Afonin, A.V., Ferraro, M.B., Contreras, R.H., Facelli, J.C.
"Effect of intramolecular interaction between polar and polarizable bonds on 13 C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: An ab initio study"
. Russian Chemical Bulletin, vol. 48, no. 6, 1999, pp. 1054-1058.
http://dx.doi.org/10.1007/BF02496000---------- VANCOUVER ----------
Afonin, A.V., Ferraro, M.B., Contreras, R.H., Facelli, J.C. Effect of intramolecular interaction between polar and polarizable bonds on 13 C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: An ab initio study. Russ. Chem. Bull. 1999;48(6):1054-1058.
http://dx.doi.org/10.1007/BF02496000