Sandwich Complexes of the As_4～(2-) Aromatic Ring with Some Transition Metals  

作　　者：李志伟 赵存元 吴文胜 陈六平 

机构地区：[1]College of Chemistry and Chemical Engineering,Zhaoqing University [2]School of Chemistry and Chemical Engineering,Sun Yat-Sen University

出　　处：《Chinese Journal of Structural Chemistry》2008年第9期1097-1102,共6页结构化学（英文）

摘　　要：The equilibrium geometries, energies, harmonic vibrational frequencies, and nucleus independent chemical shifts （NICS） of the new type sandwich structures [As4MAs4]^n- （M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt; n = 0, 1 or 2） are investigated at the B3LYP level. All the [As4MAs4]^n- species adopt staggered （D4d） conformations as their stable structures and eclipsed （D4h） conformations as their transition states, and once the sandwich complexes are formed, the As4^2- square properties remain unchanged. The NICS calculation confirms that the complexes of Fe, Co, and Ni are aromatic with negative NICS values, and those of Ru, Rh, and lx exhibit slight aromaticity, while those of Pd, Os, and Pt show slight antiaromaticity.The equilibrium geometries, energies, harmonic vibrational frequencies, and nucleus independent chemical shifts （NICS） of the new type sandwich structures [As4MAs4]^n- （M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt; n = 0, 1 or 2） are investigated at the B3LYP level. All the [As4MAs4]^n- species adopt staggered （D4d） conformations as their stable structures and eclipsed （D4h） conformations as their transition states, and once the sandwich complexes are formed, the As4^2- square properties remain unchanged. The NICS calculation confirms that the complexes of Fe, Co, and Ni are aromatic with negative NICS values, and those of Ru, Rh, and lx exhibit slight aromaticity, while those of Pd, Os, and Pt show slight antiaromaticity.

关 键 词：As4^2- dianion AROMATICITY DFT calculation nucleus independent chemical shifts （NICS） 

分 类 号：O641.4[理学—物理化学]