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. Estimated bond energies confirm the existence of the hypervalent bond between carbon and oxygen atoms.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
- Condensed Matter Physics