Cu(Ⅱ)-VO(Ⅱ)异双核配合物的从头算研究  

Ab Initio Study on Cu(Ⅱ)-VO(Ⅱ) Heterobinuclear Complex

作　　者：冯喜芳 苗体方[2] 

机构地区：[1]许昌市第十四中学,河南许昌461000 [2]河南大学化学化工学院,河南开封475001

出　　处：《许昌学院学报》2003年第2期35-39,共5页Journal of Xuchang University

摘　　要：用量子化学从头算方法 ,在ROHF/LANL2MB水平上 ,对Cu(Ⅱ ) VO(Ⅱ )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 :该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O(5 )和V(6)原子上 ,只有少许电子自旋布居在Cu(1)和其他原子上 ,Cu(1)原子和V(6)原子的自旋布居符号相同 ,体系中存在较强的自旋离域效应 .体系的前沿轨道主要由Cu原子和V原子d轨道和配体原子的p轨道组成 。Results of Ab Initio calculations are reported for the heterobinuclear complex of Cu(Ⅱ) VO(Ⅱ) at ROHF/LANL2MB level,the equilibrium geometries in singlet and triplet configuration of Cu(Ⅱ) VO(Ⅱ) have been optimized and the harmonic vibrational frequencies have been calculated.Results show that the triplet electronic configuration of the complex is more stable than the singlet one.The spin populations of electrons are predominantly located on the O(5),V(6) atom,and only a little population is found on the Cu(1) and other atoms.The spin population on the Cu(1) and V(6) have the same signs,and there is a strong effect of spin delocalization in the complex.The frontier orbitals are mainly composed of d like orbitals of Cu(1) atom,V(6) atom and p like orbitals of ligand.This constitution of the frontier orbitals favors the electron transfer between the ligand and the magnetic centers.

关 键 词：Cu-V0异双核配合物 量子化学从头算方法 平衡几何构型 谐振动频率 电子自旋布居 铜 钒 

分 类 号：O614.121[理学—无机化学] O641.121[理学—化学]