Influence of Ag(+) on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations.

ABSTRACT: The complexation of metal cations into a host-guest situation is particularly well exemplified by [2.2.2]paracyclophane and Ag(I), which leads to a strong cation-π interaction with a specific face of the host molecule. Through this study we sought a deeper understanding of the effects the metal center has on the NMR spectroscopic properties of the prototypical organic host, generating theoretical reasons for the observed experimental results with an aim to determine the role of the cation-π interaction in a host-guest scenario. From an analysis of certain components of the induced magnetic field and the (13)C NMR shielding tensor under its own principal axis system (PAS), the local and overall magnetic behavior can be clearly described. Interestingly, the magnetic response of such a comple

SUBMITTER: MacLeod Carey D 

PROVIDER: S-EPMC4608534 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature