Analysis of multipath transmission of spin-spin coupling constants in 1-x-bicycloalkanes. Part II. Additivity of coupling pathways
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 coup...
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| Autores principales: | , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v205_nC_p79_Aucar |
| Aporte de: |
| Sumario: | 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. |
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