含杂环并具有高自旋基态的双自由基体系的理论设计

The design of novel biradicals with high spin ground state possessing heterocycles

以—·N—O—为自旋中心(SC),间苯为铁磁耦合单元(FC),苯、吡啶、哒嗪、嘧啶、吡嗪、三嗪为端基(EG),设计一系列新型稳定高自旋分子.另外以—·N—O—为SC,苯、吡啶、哒嗪、嘧啶、吡嗪、三嗪为FC,苯为EG,又设计另一系列新型稳定高自旋分子,并通过AM1—CI方法计算,研究了不同杂环作为端基或耦合单元对高自旋分子自旋多重度稳定性的影响.

Novel stable high spin molecules are designed by using -·N-O-as spin-containing(SC)fragment,m-Phenylene as a ferromagnetic coupling (FC)unit and various compounds,such as benzene,pridine,pyridazine,pyrimidine,pyrazine,triazine,as end groups(EG).And other novel stable high spin molecules are designed by using-·N-O-as SC,phenyl as EG,and benzene,pyridine,pyridazine, pyrimidine,pyrazind,triazine as FC.The effect of different end groups or coupling units on the spin multiplicities of ground states and their stabilities was investigated by means of AM1-CI approach.