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

^*この研究の対応する著者

先進理工学部

研究成果: Article › 査読

13 被引用数 (Scopus)

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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.

本文言語	English
ページ（範囲）	37-41
ページ数	5
ジャーナル	Chemical Physics Letters
巻	460
号	1-3
DOI	https://doi.org/10.1016/j.cplett.2008.05.079
出版ステータス	Published - 2008 7月 20

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

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10.1016/j.cplett.2008.05.079

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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",

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day = "20",

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

language = "English",

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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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U2 - 10.1016/j.cplett.2008.05.079

DO - 10.1016/j.cplett.2008.05.079

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

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Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

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