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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
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
Palabras clave:2-methoxy- and 2-vinyloxynaphthalenes; Ab initio calculations; Effect of conformation on the 13 C shielding constants; GIAO method
Año:1999
Volumen:48
Número:6
Página de inicio:1054
Página de fin:1058
DOI: http://dx.doi.org/10.1007/BF02496000
Título revista:Russian Chemical Bulletin
Título revista abreviado:Russ. Chem. Bull.
ISSN:10665285
CODEN:RCBUE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10665285_v48_n6_p1054_Afonin

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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