中文摘要：

设计了以吡啶、吡嗪、嘧啶、三嗪为耦合单元,以6种自由基为自旋中心的双自由基体系,通过密度泛函方法进行了计算.结果表明：设计杂自旋中心的高自旋分子时应选用2个中性自由基做自旋中心,是通过平面铁磁耦合单元相连的;1个中性和1个带电荷的杂自旋中心经耦合单元连接只能得到闭壳层单重态分子.

英文摘要：

Noval moleculars are designed using six radicals as spin-containing （S C） fragment, pyridine, pyrazine, pyrimidine and triazine as a ferromagnetic coupling （FC） unit. By using quantum chemical DFT methods, the high-spin moleculars with differ spin-containing fragment are designed using two neuter radicals by planar coupling unit. The molecular using one neuter radical and one electriferous SC by coupling unit is singlet ground state.