SciELO - Scientific Electronic Library Online

vol.94 issue1-3Theoretical study of the outer valence photoelectron spectra of methyl nitrite and fluoromethyl nitriteQSPR modeling of metal halides lattice enthalpies author indexsubject indexarticles search
Home Pagealphabetic serial listing  

Services on Demand




  • Have no cited articlesCited by SciELO

Related links

  • Have no similar articlesSimilars in SciELO


Anales de la Asociación Química Argentina

Print version ISSN 0365-0375


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.

        · abstract in Spanish     · text in English


Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License