The origin of the two‐electron/four‐centers CC bond in π‐TCNE22− dimers: Electrostatic or dispersion?

@article{GarcaYoldi2007TheOO,
  title={The origin of the two‐electron/four‐centers CC bond in $\pi$‐TCNE22− dimers: Electrostatic or dispersion?},
  author={I. Garc{\'i}a-Yoldi and F. Mota and J. Novoa},
  journal={Journal of Computational Chemistry},
  year={2007},
  volume={28}
}
The structure and stability of the π‐TCNE22− dimers in K2TCNE2 aggregates is revisited trying to find if the origin of their two‐electron/four‐centers CC bond are the electrostatic K+‐TCNE− interactions or the dispersion interactions between the anions. The study is done at the HF, B3LYP, CASSCF (2,2), and MCQDPT/CASSCF (2,2) levels using the 6‐31+G(d) basis set. Our results show that the only minima of this aggregate that preserves the π‐TCNE22− structure has the two K+ atoms placed in… Expand
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