Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Yasuaki Kikuchi; Motoki Ishii; Kin ya Akiba; Hiromi Nakai

doi:10.1016/j.cplett.2008.05.079

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Yasuaki Kikuchi, Motoki Ishii, Kin ya Akiba, Hiromi Nakai

Research output: Contribution to journal › Article

10 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	37-41
Number of pages	5
Journal	Chemical Physics Letters
Volume	460
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.05.079
Publication status	Published - 2008 Jul 20

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces
Condensed Matter Physics

Cite this

Kikuchi, Y., Ishii, M., Akiba, K. Y., & Nakai, H. (2008). Discovery of hexacoordinate hypervalent carbon compounds: Density functional study. Chemical Physics Letters, 460(1-3), 37-41. https://doi.org/10.1016/j.cplett.2008.05.079

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Access to Document

10.1016/j.cplett.2008.05.079