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Abstract:

The stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants (SSCC) in the vinyl group of vinylpyridines studied by the quantum-chemical INDO-RPA method indicate that the steric closeness of the hydrogen atom to the nitrogen atom causes an increase in the corresponding direct 13 C- 1 H SSCC and a decrease in the analogous constant or the geminal hydrogen atom. The results obtained qualitatively agree with the data of ab initio calculations for the simplest systems and the experiment. At the same time, an essential quantitative overestimation of the real effect takes place.

Registro:

Documento: Artículo
Título:Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method
Autor:Afonin, A.V.; Peruchena, N.M.; Sosa, L.; Contreras, R.H.
Filiación:Irkutsk Inst. of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, 1 ul. Favorskogo, 664033 Irkutsk, Russian Federation
Northeastern University of Argentina, Corrientes, Argentina
Department of Physics, Fac. of Exact and Natural Sciences, University of Buenos Aires, Buenos Aires, 1428, Argentina
Palabras clave:Effect of steric closeness of a heteroatom on the direct 13 C- 1 H spin-spin coupling constants; Quantum-chemical calculations, INDO-RPA method
Año:1997
Volumen:46
Número:2
Página de inicio:251
Página de fin:253
DOI: http://dx.doi.org/10.1007/BF02494355
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_v46_n2_p251_Afonin

Referencias:

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Citas:

---------- APA ----------
Afonin, A.V., Peruchena, N.M., Sosa, L. & Contreras, R.H. (1997) . Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method. Russian Chemical Bulletin, 46(2), 251-253.
http://dx.doi.org/10.1007/BF02494355
---------- CHICAGO ----------
Afonin, A.V., Peruchena, N.M., Sosa, L., Contreras, R.H. "Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method" . Russian Chemical Bulletin 46, no. 2 (1997) : 251-253.
http://dx.doi.org/10.1007/BF02494355
---------- MLA ----------
Afonin, A.V., Peruchena, N.M., Sosa, L., Contreras, R.H. "Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method" . Russian Chemical Bulletin, vol. 46, no. 2, 1997, pp. 251-253.
http://dx.doi.org/10.1007/BF02494355
---------- VANCOUVER ----------
Afonin, A.V., Peruchena, N.M., Sosa, L., Contreras, R.H. Study of stereochemical dependences of the direct 13 C- 1 H spin-spin coupling constants in vinylpyridines by the quantum-chemical INDO-RPA method. Russ. Chem. Bull. 1997;46(2):251-253.
http://dx.doi.org/10.1007/BF02494355