Planar Hexacoordinate Carbon: A Viable Possibility

The viability of molecules with planar hexacoordinate carbon atoms is demonstrated by density-functional theory (DFT) calculations for CB6 2-, a CB6H 2isomer, and three C3B 4minima. All of these species have six π electrons and are aromatic. Although other C3B 4isomers are lower in energy, the activ...

Full description

Saved in:
Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 2000-12, Vol.290 (5498), p.1937-1940
Main Authors: Exner, Kai, Paul von Ragué Schleyer
Format: Article
Language:English
Subjects:
Analysis
Atomic and molecular physics
Atoms
Boron
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Carbon
Carbon compounds
Chemistry
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Electrons
Energy
Exact sciences and technology
Isomers
Mantle
Mathematical minima
Molecules
Orbitals
Physics
Spectra
Stereochemistry
Symmetry
Terrestrial planets
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The viability of molecules with planar hexacoordinate carbon atoms is demonstrated by density-functional theory (DFT) calculations for CB6 2-, a CB6H 2isomer, and three C3B 4minima. All of these species have six π electrons and are aromatic. Although other C3B 4isomers are lower in energy, the activation barriers for the rearrangements of the three planar carbon C3B 4minima into more stable isomers are appreciable, and experimental observation should be possible. High-level ab initio calculations confirm the DFT results. The planar hexacoordination in these species does not violate the octet rule because six partial bonds to the central carbons are involved.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.290.5498.1937