期刊论文

Kuang, DZ

中文

化学物理学报(英文版)

1674-0068

2005

18

1

100-104

10.3969/j.issn.1674-0068.2005.01.019

ProjectsupportedbytheBasicResearch（03JZY3036）andNaturalScienceFoundation（00JJY2010）oftheHunanProvince；

本校为第一且通讯机构

Me6[14]4,11-dieneN4与Cu2+配合形成大环配合物,经X射线衍射测定其晶体结构,并用量子化学从头算方法研究配合物的电子结构及分子轨道组成.该晶体属于单斜晶系,空间群为P21/c,晶胞参数:a=1.0483(4), b=1.6956(2), c=1.3838(2)nm, β=105.11(2)°, V=2.37479(10)nm3, Z=4, Dc= 1.518 g/cm3, μ=11.92 cm -1, F(000)=1132, R1=0.042.大环配体的N与Cu配合分别形成椅式六员环和半椅式五员环,N-Cu-N键角差异使中心金属原子与配基原子构成畸形四方形,两个甲基位于大环同侧形成大环的"旗杆"碳的结构特征.

The tetraaza macrocyclic ligand, 5, 7, 7, 12, 14-hexamethyl-1, 4, 8, 11 -tetraazcyclotetradeca 4, 11-diene(Me 6[14]4,11-dieneN 4) and copper(II) result in the formation of macrocyclic complex. The crystal structure of the macrocyclic copper complex { Cu(II) (Me 6[14]4,11- dieneN 4) } 2+ has been determined by X-ray diffraction method. A quantum chemistry calculation is used by means of G98W package and taking LanL2DZ basis set. The crystal belongs to monoclinic space group P21/c with a = 1. 0483 (4), 6 = 1. 6956 (2), c = 1.3838(2)nm, β = 105. ...