Molecular orbital study on antiferromagnetic coupling mechanism in a silver(Ⅰ)complex  

Molecular orbital study on antiferromagnetic couplingmechanism in a silver (I) complex

作　　者：ZHANG Guiqin HUANG Jiangen HUANG Yuanhe FANG Decai ZHANG Deqing 

机构地区：[1]Department of Chemistry, Beijing Normal University, Beijing 100875, China [2]Department of Physics, Qujing Normal College, Qujing 655000, China [3]Department of Chemistry, Jinggangshan College, Ji'an 343009, China [4]Organic Solids Laboratory, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China

出　　处：《Chinese Science Bulletin》2005年第18期1999-2004,共6页

基　　金：supported by the National Natural Science Foundation of China(Grant No.20373008);the Major State Basic Research Development Programs(Grant No.2002CB6134061).

摘　　要：The mechanism of antiferromagnetic coupling in an Ag (I) complex of nitronyl nitroxide is investigated by means of the broken-symmetry approach within the density functional method (DFT-BS). The magneto-structural corre-lation and the single-occupied molecular orbital (SOMO) analysis reveal the existence of the antiferromagnetic cou-pling pathway along nitronyl nitroxide units via Ag (I) ion, and that the Ag (I) ion plays an important bridge role. The spin population analysis also shows the existence of spin de-localization along the ONCNO-Ag-ONCNO chain. It is found that the non-typical covalent bonds with major ionic charac-ter between Ag (I) ions and oxygen atoms of nitronyl nitrox-ide units can be used to mediate the spin-spin interaction of nitronyl nitroxides.The mechanism of antiferromagnetic coupling in an Ag （Ⅰ） complex of nitronyl nitroxide is investigated by means of the broken-symmetry approach within the density functional method （DFT-BS）. The magneto-structural correlation and the single-occupied molecular orbital （SOMO） analysis reveal the existence of the antiferromagnetic coupling pathway along nitronyl nitroxide units via Ag （Ⅰ） ion, and that the Ag （Ⅰ） ion plays an important bridge role. The spin population analysis also shows the existence of spin delocalization along the ONCNO-Ag-ONCNO chain. It is found that the non-typical covalent bonds with major ionic character between Ag （Ⅰ） ions and oxygen atoms of nitronyl nitroxide units can be used to mediate the spin-spin interaction of nitronyl nitroxides.

关 键 词：分子轨道 反铁磁性 耦合装置 银化合物 密度函数 

分 类 号：O614.122[理学—无机化学]