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Abstract:

The multipath additivity of couplings involving the bridgehead carbon atoms in 1-X-bicycloalkanes (X = CH3, CH2OH, CO2H, F) was analysed using the IPPP method. Couplings are decomposed into a through-space component and different through-bond components transmitted by the pathways that join the coupled nuclei. The sum of these components is compared with the total calculated J coupling. The J(C2-C(X)), J(C1-C2) and J(C1-H2) couplings are discussed, where the notation X-Cl · C2-H2 is used to define the bridgehead carbon atoms. Good additivity is found for J(C2-C(X)), but this is not the case for J(C1-C2). The IPPP results for a given C-C pathway are in qualitative agreement with the empirical additivity rules proposed by Klessinger et al. for these couplings. Good multipath additivity was also found for J(C1-H2). © 1990.

Registro:

Documento: Artículo
Título:Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
Autor:Aucar, G.A.; De Azúa, M.C.R.; Giribet, C.G.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales y Agrimensura, UNNE, 3600 CorrientesArgentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, UBA, Ciudad Universitaria, Pab. 1, 1428 Buenos AiresArgentina
Año:1990
Volumen:205
Número:C
Página de inicio:79
Página de fin:88
DOI: http://dx.doi.org/10.1016/0166-1280(90)85108-Y
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v205_nC_p79_Aucar

Referencias:

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Citas:

---------- APA ----------
Aucar, G.A., De Azúa, M.C.R., Giribet, C.G. & Contreras, R.H. (1990) . Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways. Journal of Molecular Structure: THEOCHEM, 205(C), 79-88.
http://dx.doi.org/10.1016/0166-1280(90)85108-Y
---------- CHICAGO ----------
Aucar, G.A., De Azúa, M.C.R., Giribet, C.G., Contreras, R.H. "Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways" . Journal of Molecular Structure: THEOCHEM 205, no. C (1990) : 79-88.
http://dx.doi.org/10.1016/0166-1280(90)85108-Y
---------- MLA ----------
Aucar, G.A., De Azúa, M.C.R., Giribet, C.G., Contreras, R.H. "Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways" . Journal of Molecular Structure: THEOCHEM, vol. 205, no. C, 1990, pp. 79-88.
http://dx.doi.org/10.1016/0166-1280(90)85108-Y
---------- VANCOUVER ----------
Aucar, G.A., De Azúa, M.C.R., Giribet, C.G., Contreras, R.H. Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways. J. Mol. Struct. THEOCHEM. 1990;205(C):79-88.
http://dx.doi.org/10.1016/0166-1280(90)85108-Y