SciELO - Scientific Electronic Library Online

 
vol.94 número1-3Theoretical study of the outer valence photoelectron spectra of methyl nitrite and fluoromethyl nitriteQSPR modeling of metal halides lattice enthalpies índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Articulo

Indicadores

  • No hay articulos citadosCitado por SciELO

Links relacionados

  • En proceso de indezaciónCitado por Google
  • No hay articulos similaresSimilares en SciELO
  • En proceso de indezaciónSimilares en Google

Bookmark


Anales de la Asociación Química Argentina

versión impresa ISSN 0365-0375

Resumen

CONTRERAS, R. H. et al. Electron delocalizaton interactions and NMR spin-spin coupling constants in saturated cage compounds. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp. 95-104. ISSN 0365-0375.

Since the cage substrate of 1-X;3-Y-bicyclo[1.1.1]pentanes is notably strained, it is expected that in compounds of this type important trans-cage spin-spin coupling constants, SSCCs, could be observed. Such SSCCs should be dominated to a great extent by the Fermi Contact, FC, contribution since this term, for long-range couplings, is transmitted by electron-transfer interactions, which in strained compounds are particularly enhanced. In this paper, both theoretically and experimentally, 4J(13Ca,1H3) SSCCs in 1-X-bicyclo[1.1.1]pentanes, where the a-atom of group X is 13C, are studied. Results are compared with similar trans-cage SSCCs in analogous compounds. Insights into electron delocalization interactions defining the experimental trends are obtained through the study of s-hyperconjugative interactions of cage bonds. These interactions are studied using the Natural Bond Orbital, NBO, method. Results suggest that multipath additivity should hold in compounds where trans-cage SSCCs are determined by charge transfer interactions.

        · resumen en Español     · texto en Inglés