双自由基间苯体系铁磁分子设计

Design of the series of organic biradical ferromagnets

采用量子化学从头算UHF方法对不同组成的双自由基及其异构体进行了系统比较 ,进而对系列双自由基体系的基态自旋耦合规律进行了研究 ,并讨论了具有空间位阻的顺反异构现象对双自由基自旋耦合的影响 .对以双自由基为基础的有机铁磁体的合成具有指导意义 .

Spin-coupling rules of ground state have been studied for a series of organic biradicals and the isomers with space hinder using ab initio UHF method. The different biradicals have been compared systematically. The effect of the space hinder of isomers has been discussed. These works provide theoretical guide for experimental synthesis of noel organic nagnetic materials.