Bonding in [CuNRR′]4 type clusters  

作　　者：WANG Bingwu XU Guangxian CHEN Zhida 

机构地区：[1]State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

出　　处：《Science China Chemistry》2004年第3期179-183,共5页中国科学（化学英文版）

基　　金：This work was supported by the National Natural Science Foundation of China(Grant No.20041006).

摘　　要：Many polynuclear Cu(I) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bonding in these compounds is not clear. The electronic structure of [CuNRR′]4 type clusters was investigated by using density functional methods. The results of geometrical optimization are in good agreement with experiment, and the localization of MO’s shows that there are four Cu-Cu s bonds to form the square Cu4 ring in addition to the four bridging Cu-N-Cu bonds. A concept of the covalence of molecular fragments is proposed to describe the bonding in these clusters.Many polynuclear Cu(I) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bonding in these compounds is not clear. The electronic structure of [CuNRR′]4 type clusters was investigated by using density functional methods. The results of geometrical optimization are in good agreement with experiment, and the localization of MO's shows that there are four Cu-Cu s bonds to form the square Cu4 ring in addition to the four bridging Cu-N-Cu bonds. A concept of the covalence of molecular fragments is proposed to describe the bonding in these clusters.

关 键 词：INORGANIC fullerene-like molecule  CHEMICAL bonding  covalence  copper. 

分 类 号：N[自然科学总论]