Computational study about through-bond and through-space interactions in [2.2]cyclophanes.

@article{Caramori2007ComputationalSA,
  title={Computational study about through-bond and through-space interactions in [2.2]cyclophanes.},
  author={Giovanni F Caramori and S{\'e}rgio Emanuel Galembeck},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 9},
  pages={
          1705-12
        }
}
An analysis of the electron density, obtained by B3PW91/6-31+G(d,p), B3LYP/6-31+G(d,p), and MP2/6-31+G(d,p) for [2,2]cyclophanes isomers, [2.2]paracyclophane, anti-[2.2]metacyclophane, syn-[2.2]metacyclophane, and [2.2]metaparacyclophane, was made through natural bond orbitals (NBO), natural steric analysis (NSA), and atoms in molecules (AIM) methods and through analysis of frontier molecular orbitals (MOs). NBO indicates that all compounds present through-bond interactions, but only the… CONTINUE READING
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