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",

note = "Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. This study was partially supported by a Grant-in-Aid for Scientific Research on Priority Areas {\textquoteleft}Molecular Theory for Real Systems{\textquoteright} {\textquoteleft}KAKENHI 18066016{\textquoteright} from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, Global Center of Excellence (GCOE) {\textquoteleft}Practical Chemical Wisdom{\textquoteright} from MEXT, Nanoscience Program in the Next Generation Super Computing Project of MEXT, and the {\textquoteleft}Development of high-performance computational environment for quantum chemical calculation and its assessment{\textquoteright} from the Advanced Research Institute for Science and Engineering (RISE), Waseda University. ",

year = "2008",

month = jul,

day = "20",

doi = "10.1016/j.cplett.2008.05.079",

language = "English",

volume = "460",

pages = "37--41",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Discovery of hexacoordinate hypervalent carbon compounds

T2 - Density functional study

AU - Kikuchi, Yasuaki

AU - Ishii, Motoki

AU - Akiba, Kin ya

AU - Nakai, Hiromi

N1 - Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. This study was partially supported by a Grant-in-Aid for Scientific Research on Priority Areas ‘Molecular Theory for Real Systems’ ‘KAKENHI 18066016’ from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, Global Center of Excellence (GCOE) ‘Practical Chemical Wisdom’ from MEXT, Nanoscience Program in the Next Generation Super Computing Project of MEXT, and the ‘Development of high-performance computational environment for quantum chemical calculation and its assessment’ from the Advanced Research Institute for Science and Engineering (RISE), Waseda University.

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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DO - 10.1016/j.cplett.2008.05.079

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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ER -

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Abstract

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