化学学报 ›› 1996, Vol. 54 ›› Issue (12): 1177-1180. 上一篇    下一篇

研究论文

有机双自由基体系的磁性偶合规律

仇永清;赵成大   

  1. 东北师范大学化学系
  • 出版日期:1996-12-15 发布日期:1996-12-15

Magnetic coupling laws of organic biradicals

QIU YONGQING;ZHAO CHENGDA   

  • Online:1996-12-15 Published:1996-12-15

采用量子化学从头算UHF方法对系列有机双自由基体系的基态自旋耦合规律进行研究, 进一步证实了自由基之间在共轭体系中出现铁磁性耦合的拓扑规则,统一了关于自由基耦合规律的几种解释, 为有机磁性材料的实验合成提供了理论指导。

关键词: 耦合, 从头计算法, 磁性, 铁磁性, 共轭体系, 自由基, 拓扑规则, 有效交换积分

Spin-coupling rules of ground state have been studied for a series of organic biradicals using quantum-chemical ab initio UHF methods. It is further proved that there are topological rules of ferromagnetic coupling between radicals in cojugated systems. Several explanations about redical coupling have been unified in order to provide theoretical guide for experimental synthesis of magnetic materials.

Key words: COUPLING, AB INITIO CALCULATION, MAGNETISM, FERROMAGNETISM, FREE RADICALS

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