Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

The existence of hexacoordinate hypervalent carbon compounds is discovered theoretically. Kohn-Sham orbitals related to three-center four-electron bonds are obtained for a compound, in which two 2,6-bis(p-methylphenyloxymethyl)phenyl groups are bonded to a carbon atom: (a) bonding, (b) nonbonding, and (c) antibonding orbitals, respectively.