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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (11): 1853-1857. 上一篇    下一篇

研究论文

2,2'-联吡啶同自旋双自由基的量子化学研究

赵红梅;傅强;仇永清;陈丽莉   

  1. 东北师范大学化学学院;东北师范大学功能材料化学研究所
  • 发布日期:2001-11-15

Quantum chemical study of the intereaction of 2,2'- biphridine with diradicals

Zhao Hongmei;Fu Qiang;Qiu Yongqing;Chen Lili   

  • Published:2001-11-15

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785

被引次数

3 | 1

采用量子化学abinitio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,·MH2^+两种自由基磁性耦合性质是机同的，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。

关键词: 联吡啶, 磁性, 耦合, 自旋密度, 从头计算法, 自由基, 构象

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 cou;ling property. Only the strength of magnetic coupling was influenced. The result provided useful information for molecular design of organic magnetic materials.

Key words: BIPYRIDINE, MAGNETISM, COUPLING, SPIN DENSITY, AB INITIO CALCULATION, FREE RADICALS, CONFORMATION

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