【摘要】 研究了以杂环做端基的高自旋分子对自旋稳定性的影响,用UB3LYP/6-31G*方法计算得到分子构型与自旋交换的性质.结果表明:以—.N—O做自旋中心,苯做耦合单元,吡啶、嘧啶、三嗪为端基的分子,—.N—O自由基的体系非常稳定性,同时分子中三重态以三嗪为端基的稳定性最稳定,以嘧啶为端基的稳定性最低;以—.N—S,—.N—O,—.N—NH做自旋中心,苯为耦合单元,吡啶为端基的分子,分子中三重态稳定以—.N—S为自旋中心的最稳定,以—.C—O为自旋中心的稳定性最低.更多还原

【Abstract】 The effect of heterocycles can be studied on the spin multiplicity in high-spin molecules and selected the molecules possessing stable high-spin ground state coordinated by metals.The geometry and character of the spin exchange interaction are obtained by means of UB3LYP/6-31G*.It is shown that molecules with—·N—O as spin-containing(SC) fragment,pyridine,pyrimidine and triazine as end groups(EG) and phenyl as a ferromagnetic coupling(FC) unit are designed,the spin densities on the two atoms of the SC fragment are different from delocalization results in the specific stability of—·N—O,the stability of triplet states for the molecule with triazine as EG is highest,and that for the molecule with pyrimidine as EG is lowest.Molecules with—·N—S,—·N—O,—·N—NH as SC fragment,pyridine as EG and phenyl as FC are designed,the stability of triplet states for the molecule with—·N—S as SC is highest,that for the molecule with—·N—O as SC is lowest.更多还原