均双核配合物Co(Ⅱ)-Co(Ⅱ)的密度泛函研究  

DFT Study on Homobinuclear Co(Ⅱ)-Co(Ⅱ)Complex

作　　者：王运生[1] 张建夫[1] 张波[2] 苗体方[2] 

机构地区：[1]周口师范学院化学系,河南周口466000 [2]淮北煤炭师范学院化学系,安徽淮北235000

出　　处：《河南师范大学学报（自然科学版）》2008年第5期108-110,共3页Journal of Henan Normal University(Natural Science Edition)

摘　　要：用密度泛函方法,在ROB3LYP/SDD//ROB3LYP/LANL2MB水平上,对Co(Ⅱ)-Co(Ⅱ)均双核配合物进行了理论计算,优化得到了它的单、三重态的平衡几何构型,计算了它们的谐振动频率.结果表明:配合物分子的三重态比单重态稳定,电子自旋布居高度集中在两Co原子上,体系中存在较弱的自旋离域效应.配合物的磁轨道分析表明:体系的铁磁性耦合作用主要来自于d-π*-d反键的超交换作用.A homobinuclear Co（ Ⅱ ）-Co（ Ⅱ ）complex has been carried out with density functional theory（DFT） calculations at ROB3LYP/SDD//ROB3LYP/LanL2MB level . The geometry configurations of singlet and triplet state for the complex are optimized and the harmonic vibrational frequencies are calculated. The results show that the triplet state of the complex is more stable than the singlet one and there is a weak effect of spin delocalization in the complex. The orbital analysis shows that the ferromagnetic interaction in the complex is operative due to d-π^＊ -d antibonding action.

关 键 词：均双核配合物 密度泛函 自旋布居 分子磁性 

分 类 号：O641.12[理学—物理化学]