三氮宾分子的磁性设计

Magnetic Design of Trinitrene

采用量子化学GAUSSIAN94abinitioUHF方法和STD－3G基组设计了一系列三氮宾分子，讨论了分子的几何结构和取代基对其磁性的影响．计算结果表明，这些分子都具有铁磁性并有高自旋基态，有效交换积分值随取代基的变化而变化．其中一种具有较低的总能量和高的有效交换积分值的分子，可期望被合成．

The molecular structures and magnetism of a series of trinitrenes were designed by ab initio UHF method and their magnetism was discussed on the basis of considering the effects of geometries and substituents. The results indicate that these molecules are all ferromagnetic and have high spin states. The values of Jab change with different substituents.One of these values we proposed is expected to be synthesized because of its high Jab value and low total energy.