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Related Experiment Videos

Planar hexacoordinate carbon: a viable possibility.

K Exner1, P von Ragué Schleyer

  • 1Center for Computational Quantum Chemistry, Computational Chemistry Annex, University of Georgia, Athens, GA 30602-2525, USA.

Science (New York, N.Y.)
|January 11, 2000
PubMed
Summary
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Planar hexacoordinate carbon molecules, including CB6(2-) and C3B4, are viable and aromatic due to six pi electrons. Computational studies show they possess significant rearrangement barriers, suggesting experimental observation is feasible.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • The octet rule traditionally limits carbon coordination to four.
  • Exploring novel bonding geometries is crucial for discovering new molecular properties.

Purpose of the Study:

  • To investigate the stability and aromaticity of molecules featuring planar hexacoordinate carbon.
  • To assess the feasibility of synthesizing such unique carbon structures.

Main Methods:

  • Density-functional theory (DFT) calculations were employed.
  • High-level ab initio calculations were used for confirmation.
  • Analysis of electronic structure and reaction pathways.

Main Results:

Related Experiment Videos

  • Viability of planar hexacoordinate carbon in species like CB6(2-) and C3B4 was demonstrated.
  • These molecules exhibit aromaticity due to a six pi electron system.
  • Significant activation barriers for rearrangements indicate potential experimental observability.

    • Conclusions:

    • Planar hexacoordinate carbon is achievable and does not violate the octet rule due to partial bonding.
    • The studied C3B4 isomers are metastable, with potential for experimental synthesis and detection.