期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 86, 期 1, 页码 100-105出版社
WILEY
DOI: 10.1002/qua.1610
关键词
ab initio calculations; Cu-Cu attraction; d(10)-d(10) attraction
The dimers of dicoordinated Cu(I) complexes of the type [CuXL], where X- = Cl-, Br-, I-, or CN- and L is a neutral ligand such as NH3, PH3, or CNCH3, have been studied by means of ab initio and density functional calculations. The performance of density functional calculations using the hybrid B3LYP method has been compared with MP2 results. Ligand and conformational effects are analyzed for two types of dimers, notably those in which the monomers retain their linear conformation and associate through Cu-Cu contacts and those in which the X ligands act as bridges resulting in tricoordination of each Cu atom and a rhombic Cu2X2 core. (C) 2002 John Wiley & Sons, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据