异自旋中心有机铁磁体分子设计

Design of Organic Ferromagnets with Hetero Spin Centers

采用量子化学从头算ＵＨＦ方法对系列异自旋三自由基体系的基态自旋耦合规律进行研究，并对组成不同的异自旋（ｈｅｔｅｒｏｓｐｉｎ）三自由基进行了系统的比较，为新型有机磁性材料的实验合成提供了理论依据．

Spin-coupling rules of ground state have been studied for a series of organic triradicals with hetero spin centers using quantum-chemical ab initio UHF methods and different triradicals have been compared systematically. These work provide theoretical guide for experimental synthesis of novel organic magnetic materials.