• DOI:10.1021/ja803365x
Corpus ID: 6483927

Planar pentacoordinate carbon in CAl5(+): a global minimum.

@article{Pei2008PlanarPC,
  title={Planar pentacoordinate carbon in CAl5(+): a global minimum.},
  author={Y. Pei and W. An and Keigo Ito and P. Schleyer and X. Zeng},
  journal={Journal of the American Chemical Society},
  year={2008},
  volume={130 31},
  pages={
          10394-400
        }
}

• Y. Pei, W. An, +2 authors X. Zeng
• Published 2008
• Chemistry, Medicine
• Journal of the American Chemical Society

We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAl5(+) isomer has D5h symmetry and is approximately 3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAl4 moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the… Expand

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