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

  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},
  volume={130 31},
  • 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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