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本文利用从头算UHF及MP微扰方法研究了氮氧自由基与其邻近的共轭原子的磁性耦合情况,并且通过从头算UHF方法对一系列共轭型的氮氧双自由基体系基态自旋的研究,得出了氮氧自由基之间在共轭体系中出现铁磁性耦合的拓扑规则。基于上述计算结果及规则,我们提出了几种有机铁磁体的氮氧自由基模型,并设想了可能的合成途径。此外,利用UHF-CO法研究了其中一种模型的电子结构,结果表明这一模型是一种有希望的有机铁磁体。
In this paper, the ab initio UHF and MP perturbation methods are used to study the magnetic coupling between the nitroxides and the adjacent conjugated atoms. The ab initio calculations of the UHF and the coupled spinodal systems of a series of conjugated oxynitridyl radicals Study, obtained the nitrogen and oxygen free radicals in the conjugated system in the ferromagnetic coupling topology rules. Based on the above calculation results and rules, we propose several nitroxide models for organic ferromagnets and envision possible synthesis routes. In addition, the electronic structure of one of the models has been studied using the UHF-CO method. The results show that this model is a promising organic ferromagnet.