%0 Journal Article
%T Theoretical study on magneto-structural correlation of trinuclear copper (II) complex with the hydroxo bridge and bidentate syn-syn carboxylate group<br>Theoretical study on magneto-structural correlation of trinuclear copper （II） complex with the hydroxo bridge and bidentate syn-syn carboxylate group
%A Qi Zhongnan
%A Wu Jian
%A Liu Chengbu
%A Wang Ruoxi
%A Sun Youmin
%A <br>QI
%A Zhongnan
%A WU
%A Jian
%A LIU
%A Chengbu
%A WANG
%A Ruoxi
%A SUN
%A Youmin
%J 科学通报(英文版)
%D 2006
%I 
%X The theoretical study on magneto- structural correlation in linear trinuclear Cu (II) com- plex bridged by hydroxo group and bidentate formato group has been performed using the broken symme- try approach with the framework of density functional theory (DFT-BS). The magnetic coupling constant for the model complex is 70.97 cm?1, comparable with the experimentally measured J value (77 cm?1). The calculated results show that the magnetic coupling interaction firstly slightly increases with the changes of the coordination environment around the terminal Cu atoms from a distorted square pyramid to a trigonal bi-pyramid, and decreases subsequently. In the course of changes, the sign of J value shifts from positive to negative. The magnetic coupling interac- tion is sensitive to coordination environment of the terminal Cu. The calculated results also reveal that the ferromagnetic coupling arises from the counter- complementarity of the hydroxo and formato bridges. Molecular orbital analysis validates the conclusion.
%K linear trinuclear Cu (II) complex
%K magneto-structural correlation
%K broken symmetry approach
%K magnetic coupling constant
%K orbital countercomplementarity<br>线性三核铜化合物
%K 磁电结构关系
%K 破缺对称性逼近
%K 磁耦合常数
%K 羧酸盐
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=9F6C430A4ECEE011EDAF6C3AC4DBDE34&yid=37904DC365DD7266&vid=987EDA49D8A7A635&iid=59906B3B2830C2C5&sid=ED51333671C94F12&eid=43FECC6533E9683D&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=24