Syntheses and electronic structures of macrocyclic metal complexes with fullerene

Tomohiko Ishii; Naoko Aizawa; Ryo Kanehama; Masahiro Yamashita; Hiroyuki Matsuzaka; Takeshi Kodama; Kouichi Kikuchi; Isao Ikemoto

doi:10.1016/S0020-1693(01)00324-3

Syntheses and electronic structures of macrocyclic metal complexes with fullerene

Tomohiko Ishii, Naoko Aizawa, Ryo Kanehama, Masahiro Yamashita, Hiroyuki Matsuzaka, Takeshi Kodama, Kouichi Kikuchi, Isao Ikemoto

Advanced Institute for Materials Research (AIMR)

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

27 Citations (Scopus)

Abstract

New cocrystallines are reported that contain C₆₀ with anti-formed macrocyclic metal complexes of octaethylporphyrin (OEP). From the results of the electronic structure obtained using a DV-Xα molecular orbital calculation, the configuration of the OEP in a cocrystalline of C₆₀ with Ag(II)(OEP) or Ni(II)(OEP) is predicted to be the anti-formed structure. It is shown that the anti-formed configuration of the OEPs can be confirmed in Ag(II)(OEP)·C₆₀·2C₆H₆ and 2Ni(II)(OEP)·C₆₀·2C₆H₅Cl according to a structural prediction we have made by means of electronic structure calculations using the DV-Xα method. It is also revealed that the C₆₀ is located at the closest approach to the centered atom involving the 5:6 carbon ring junction in these cocrystallines. Using the DV-Xα method, it is predicted that new types of π-d material can be produced. The material should have high conductivity and a significant magnetic moment via the π-d interaction in the charge transfer salt of [Cr(III)(Por)]⁺[C₆₀]^-.

Original language	English
Pages (from-to)	81-90
Number of pages	10
Journal	Inorganica Chimica Acta
Volume	317
Issue number	1-2
DOIs	https://doi.org/10.1016/S0020-1693(01)00324-3
Publication status	Published - 2001 May 28

Keywords

Crystal structures
Electronic structures
Fullerene complexes
Metal complexes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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@article{3fc106050a4d46f6b62c3cf4235c414d,

title = "Syntheses and electronic structures of macrocyclic metal complexes with fullerene",

abstract = "New cocrystallines are reported that contain C60 with anti-formed macrocyclic metal complexes of octaethylporphyrin (OEP). From the results of the electronic structure obtained using a DV-Xα molecular orbital calculation, the configuration of the OEP in a cocrystalline of C60 with Ag(II)(OEP) or Ni(II)(OEP) is predicted to be the anti-formed structure. It is shown that the anti-formed configuration of the OEPs can be confirmed in Ag(II)(OEP)·C60·2C6H6 and 2Ni(II)(OEP)·C60·2C6H5Cl according to a structural prediction we have made by means of electronic structure calculations using the DV-Xα method. It is also revealed that the C60 is located at the closest approach to the centered atom involving the 5:6 carbon ring junction in these cocrystallines. Using the DV-Xα method, it is predicted that new types of π-d material can be produced. The material should have high conductivity and a significant magnetic moment via the π-d interaction in the charge transfer salt of [Cr(III)(Por)]+[C60]-.",

keywords = "Crystal structures, Electronic structures, Fullerene complexes, Metal complexes",

author = "Tomohiko Ishii and Naoko Aizawa and Ryo Kanehama and Masahiro Yamashita and Hiroyuki Matsuzaka and Takeshi Kodama and Kouichi Kikuchi and Isao Ikemoto",

note = "Funding Information: The authors wish to express their gratitude to Professor H. Adachi (Kyoto University) for permission to use a computational program. The authors also wish to thank Dr. H. Nakamatsu (Kyoto University) and Dr. R. Sekine (Shizuoka University) for fruitful discussions, useful technical advice and encouragement. The authors are grateful to K. Sugiura, H. Imahori and Y. Sakata for their kind advice on the syntheses of metal OEPs. This research was supported partly by a Grant-in-Aid for Scientific Research on Priority Area (nos. 10149104 and 11165235), {\textquoteleft}Fullerenes and Nanotubes Networks{\textquoteright} from the Ministry of Education, Science and Culture, Japan.",

year = "2001",

month = may,

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doi = "10.1016/S0020-1693(01)00324-3",

language = "English",

volume = "317",

pages = "81--90",

journal = "Inorganica Chimica Acta",

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T1 - Syntheses and electronic structures of macrocyclic metal complexes with fullerene

AU - Ishii, Tomohiko

AU - Aizawa, Naoko

AU - Kanehama, Ryo

AU - Yamashita, Masahiro

AU - Matsuzaka, Hiroyuki

AU - Kodama, Takeshi

AU - Kikuchi, Kouichi

AU - Ikemoto, Isao

N1 - Funding Information: The authors wish to express their gratitude to Professor H. Adachi (Kyoto University) for permission to use a computational program. The authors also wish to thank Dr. H. Nakamatsu (Kyoto University) and Dr. R. Sekine (Shizuoka University) for fruitful discussions, useful technical advice and encouragement. The authors are grateful to K. Sugiura, H. Imahori and Y. Sakata for their kind advice on the syntheses of metal OEPs. This research was supported partly by a Grant-in-Aid for Scientific Research on Priority Area (nos. 10149104 and 11165235), ‘Fullerenes and Nanotubes Networks’ from the Ministry of Education, Science and Culture, Japan.

PY - 2001/5/28

Y1 - 2001/5/28

N2 - New cocrystallines are reported that contain C60 with anti-formed macrocyclic metal complexes of octaethylporphyrin (OEP). From the results of the electronic structure obtained using a DV-Xα molecular orbital calculation, the configuration of the OEP in a cocrystalline of C60 with Ag(II)(OEP) or Ni(II)(OEP) is predicted to be the anti-formed structure. It is shown that the anti-formed configuration of the OEPs can be confirmed in Ag(II)(OEP)·C60·2C6H6 and 2Ni(II)(OEP)·C60·2C6H5Cl according to a structural prediction we have made by means of electronic structure calculations using the DV-Xα method. It is also revealed that the C60 is located at the closest approach to the centered atom involving the 5:6 carbon ring junction in these cocrystallines. Using the DV-Xα method, it is predicted that new types of π-d material can be produced. The material should have high conductivity and a significant magnetic moment via the π-d interaction in the charge transfer salt of [Cr(III)(Por)]+[C60]-.

AB - New cocrystallines are reported that contain C60 with anti-formed macrocyclic metal complexes of octaethylporphyrin (OEP). From the results of the electronic structure obtained using a DV-Xα molecular orbital calculation, the configuration of the OEP in a cocrystalline of C60 with Ag(II)(OEP) or Ni(II)(OEP) is predicted to be the anti-formed structure. It is shown that the anti-formed configuration of the OEPs can be confirmed in Ag(II)(OEP)·C60·2C6H6 and 2Ni(II)(OEP)·C60·2C6H5Cl according to a structural prediction we have made by means of electronic structure calculations using the DV-Xα method. It is also revealed that the C60 is located at the closest approach to the centered atom involving the 5:6 carbon ring junction in these cocrystallines. Using the DV-Xα method, it is predicted that new types of π-d material can be produced. The material should have high conductivity and a significant magnetic moment via the π-d interaction in the charge transfer salt of [Cr(III)(Por)]+[C60]-.

KW - Crystal structures

KW - Electronic structures

KW - Fullerene complexes

KW - Metal complexes

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U2 - 10.1016/S0020-1693(01)00324-3

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EP - 90

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

IS - 1-2

ER -

Syntheses and electronic structures of macrocyclic metal complexes with fullerene

Abstract

Keywords

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