X.alpha.-SW calculations of the electronic structure and magnetic properties of exchange-coupled transition-metal clusters. 2. .mu.-Carbonato-bridged copper (II) dimers
X.alpha.-SW calculations of the electronic structure and magnetic properties of exchange-coupled transition-metal clusters. 2. .mu.-Carbonato-bridged copper (II) dimers
复制标题
交换耦合过渡金属簇的电子结构和磁性的 X.alpha.-SW 计算。
DOI：
10.1021/ic00284a022
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发表时间：
1988
影响因子：
4.6
通讯作者：
A. Bencini
中科院分区：
文献类型：
--
作者：
C. Albonico;A. Bencini
对称桥连的（叔碳酸根合）二铜（II）络合物是抗磁性的，并且构成由多原子基团桥连的抗磁性铜（II）二聚体的少数实例之一。自洽场的多重散射Xa模型已被应用到计算的磁耦合常数，J，这些配合物的目的是解释所观察到的抗磁性的起源。已经计算出=* 4000 cm-1的单重态-三重态分裂，并且已经与碳酸氧的金属d轨道和p轨道之间的强共价相互作用相关，其中来自碳原子的贡献可以忽略。其他的碳酸根桥联的铜（II）配合物的磁性行为已经与它们的几何结构通过使用经验轨道模型。
Symmetrically bridged (/t-carbonato) dicopper (II) complexes are diamagnetic and constitute one of the few examples of diamagnetic copper (Il) dimers bridged by polyatomic groups. The self-consistent-field multiple-scattering Xa modelhas been applied to calculate the magnetic coupling constant, J, of these complexes with the aim of explaining the origin of the observed diamagnetism. A singlet-triplet splitting of=* 4000 cm" 1has been computed and has been related to a strong covalent interaction between the metal d orbitals and p orbitals of the carbonato oxygens with negligible contribution from the carbon atom. The magnetic behavior of other carbonato-bridged copper (II) complexes has been related to their geometrical structure by using an empirical orbital model.