2，2‘—联吡啶同自旋双自由基的量子化学研究

Quantum Chemical Study of the Intereaction of 2,2′ - bipyridine with Diradicals

采用量子化学ab initio方法,讨论了2,2′-联吡啶同自旋双自由基体系构象变化对铁磁耦合的影响.结果表明,在各种构象下,体系的磁性耦合符合自旋极化规则;对于·CH2,·NH2+两种自由基磁性耦合性质是相同的,只影响到体系磁性耦合的强度,这一结论为有机磁性材料的分子设计提供了有益的信息.

The effect of various conformations of 2,2' - bipyridine with respect of the diradicals on ferromagnetic coupling was studied by using quantum chemical ab initio method. The results showed that magnetic coupling of various conformations complied with the spin polarization rule. 2,2' - Bipyridine with different radicals, .CH2 and .NH2+, had the same coupling property. Only the strength of magnetic coupling was influenced. The result provided useful information for molecular design of organic magnetic materials.