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

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


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 languageEnglish
Pages (from-to)81-90
Number of pages10
JournalInorganica Chimica Acta
Issue number1-2
Publication statusPublished - 2001 May 28
Externally publishedYes


  • Crystal structures
  • Electronic structures
  • Fullerene complexes
  • Metal complexes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


Dive into the research topics of 'Syntheses and electronic structures of macrocyclic metal complexes with fullerene'. Together they form a unique fingerprint.

Cite this