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

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

11 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

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Discovery of hexacoordinate hypervalent carbon compounds: Density functional study",

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.",

author = "Yasuaki Kikuchi and Motoki Ishii and Akiba, {Kin ya} and Hiromi Nakai",

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AU - Ishii, Motoki

AU - Akiba, Kin ya

AU - Nakai, Hiromi

PY - 2008/7/20

Y1 - 2008/7/20

N2 - 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.

AB - 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.

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