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 |
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Pages (from-to) | 81-90 |
Number of pages | 10 |
Journal | Inorganica Chimica Acta |
Volume | 317 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 2001 May 28 |
Externally published | Yes |
Keywords
- Crystal structures
- Electronic structures
- Fullerene complexes
- Metal complexes
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry