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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Structure and properties of non-classical polymers - Part XIII. 1-D high-spin polymers with out of chain radical sites
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Structure and properties of non-classical polymers - Part XIII. 1-D high-spin polymers with out of chain radical sites

机译：非经典聚合物的结构和性质-第XIII部分。具有链外自由基位点的一维高自旋聚合物

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The magnetic properties of some classes of 1-D high-spin alternant organic polymers were studied theoretically. The objects considered in this paper are pi-conjugated linear polymers bearing radical groups that are attached to the pi-conjugated backbone to yield non-classical (non-Kekule) structures (pendant-type polyradicals). The polymers have similar energy spectra: a large energy gap in the middle of which a half-filled band (HFB) of degenerate MOs is situated. In all cases the pi-electrons within the HFB are ferromagnetically coupled with the main contribution of the direct (Coulomb) exchange. However, the different topologies and geometries of the polymers determine the essentially different magnitude of the magnetic coupling. Especially the high-spin derivatives of polymers built up from poly(acene) cata-condensed chains (ribbons) are characterized by very large values of the effective exchange integral which increases drastically with increasing the number of the poly(acene) ribbons. [References: 52]
机译：从理论上研究了某些类型的一维高自旋交替有机聚合物的磁性能。本文考虑的对象是带有自由基基团的pi共轭线性聚合物，该基团连接到pi共轭主链上以产生非经典（非Kekule）结构（侧链型多自由基）。聚合物具有相似的能谱：较大的能隙位于其中，简并MO的半填充带（HFB）位于中间。在所有情况下，HFB中的pi电子都与直接（库仑）交换的主要贡献呈铁磁耦合。然而，聚合物的不同拓扑和几何形状决定了磁耦合的本质上不同的大小。特别是由聚（并苯）催化缩合链（碳带）构建的聚合物的高纺丝衍生物的特征在于有效交换积分的值非常大，该值随聚（并苯）碳带数的增加而急剧增加。 [参考：52]

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