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

作　　者：王立敏[1] 张景萍[1] 王荣顺[1] 

机构地区：[1]东北师范大学化学学院,吉林长春130024

出　　处：《分子科学学报》2003年第2期73-76,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(29804002;20274006);霍英东青年教师基金资助项目(71013);东北师范大学青年基金资助项目(111434)

摘　　要：　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.

关 键 词：杂环 高自旋基态 双自由基 -·N-O- AMI-CI方法 双自由基 耦合单元 苯 杂化铁磁材料 

分 类 号：O626[理学—有机化学] O621.21[理学—化学]