Syntheses and electronic structures of macrocyclic metal complexes with fullerene
Syntheses and electronic structures of macrocyclic metal complexes with fullerene
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DOI：
10.1016/s0020-1693(01)00324-3
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发表时间：
2001-05
影响因子：
2.8
通讯作者：
T. Ishii;N. Aizawa;R. Kanehama;M. Yamashita;H. Matsuzaka;T. Kodama;K. Kikuchi;I. Ikemoto
中科院分区：
文献类型：
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作者：
T. Ishii;N. Aizawa;R. Kanehama;M. Yamashita;H. Matsuzaka;T. Kodama;K. Kikuchi;I. Ikemoto
报道了八乙基卟啉(OEP)与C60形成的反式大环金属络合物的新型共晶体。根据用DV-Xα分子轨道计算得到的电子结构的结果，预测C60与Ag(II)(OEP)或Ni(II)(OEP)共晶中的OEP构型为反形成结构。结果表明，根据我们用DV-Xα方法进行的电子结构计算所得的结构预测，在Ag(II)(OEP)·C60·2C6H6和2Ni(II)(OEP)·C60·2C6H5Cl中可以确定OPS的反式构型。研究还发现，在这些共晶中，C60位于与中心原子最接近的位置，涉及5：6的碳环连接。利用DV-Xα方法，预测可以生产新型的π-d材料。通过电荷转移盐[Cr(III)(POR)]+[C60]π中的−-d相互作用，材料应该具有高的导电性和显著的磁矩。
New cocrystallines are reported that contain C60with 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 C60with 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)·C60·2C6H6and 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 C60is 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]−.