Syntheses and electronic structures of macrocyclic metal complexes with fullerene

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

• Book ID: 104138435
• Publisher: Elsevier Science
• Year: 2001
• Tongue: English
• Weight: 275 KB
• Volume: 317
• Category: Article
• ISSN: 0020-1693
• DOI: 10.1016/s0020-1693(01)00324-3

✦ Synopsis

New cocrystallines are reported that contain C 60 with anti-formed macrocyclic metal complexes of octaethylporphyrin (OEP). From the results of the electronic structure obtained using a DV-Xa molecular orbital calculation, the configuration of the OEP in a cocrystalline of C 60 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)•C 60 •2C 6 H 6 and 2Ni(II)(OEP)•C 60 •2C 6 H 5 Cl according to a structural prediction we have made by means of electronic structure calculations using the DV-Xa method. It is also revealed that the C 60 is located at the closest approach to the centered atom involving the 5:6 carbon ring junction in these cocrystallines. Using the DV-Xa method, it is predicted that new types of pd material can be produced. The material should have high conductivity and a significant magnetic moment via the p -d interaction in the charge transfer salt of [Cr(III)(Por)] + [C 60 ] -.