摘要
二氯化铜与邻菲罗啉(phen)反应,合成具有三维蜂窝形铜(Ⅰ)氯簇配合物,并经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体属单斜晶系,空间群P2(1)/n,晶胞参数:a=0.373380(10)nm,b=1.93938(6)nm,c=1.68004(5)nm,β=95.315(3)°,V=1.21133(6)nm^3,Z=4,Dc=2.074g/cm^3,μ(MoKα)=3.929cm^(-1),F(000)=744,R_1=0.0403,wR_2= 0.1003[对I>2σ(I)的衍射]和R_1=0.0526,wR_2=0.1049(对所有的衍射)。共收集7359个数据,其中独立衍射点2389个,观察1817个衍射[I>2σ(I)]点可用于结构精修。配合物的Cu(1)、Cu(2)原子分别与配基原子形成变形四面体和三棱锥,氯原子桥联作用形成三维蜂窝形铜(I)氯簇配合物。利用量子化学G98W软件,在Lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。
A novel three-dimensional coordination polymer, [ （phen） Cu2 （μ-Cl）2 ] n （ phen = 1,10-phenanthroline） has been synthe- sized and characterized by elemental analyses, IR and X-ray diffraction. The title complex crystallizes in monoclinic system with space groupP2（1）/n,a=0.373380（10）nm, b=1.93938（6） nm, c=1.68004（5） nm, β=95.315（3）°, V=1.21133（6） nm^3, g=4, Dc =2. 074 g/cm^3,μ（MoKet） =3. 929 cm^-1, F（000） =744, and R1 =0. 0403, wR2 =0. 1003 [I〉2σ（I） observed reflections] and R1 = 0. 0526, wR2 =0. 1049 （all reflections）. A total of 2389 unique reflections were collected, of which 1817 with I 〉 2σ（I） were observed. The molecular structure adopts a distorted tetrahedral geometry around the Cu （ 1 ） atom, and adopts a distorted triangular pyramid geometry around the Cu（2） atom. a three-dimensional honeycomb cluster[ （CuCl）2 （phen）]n was formed via the Cu-Cl bond interactions. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the compound, the orbital energies and composition characteristics some frontier molecular orbital have been investigated.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第2期222-226,共5页
Computers and Applied Chemistry
基金
湖南省自然科学基金(05JJ40015)
湖南省"十一五"重点建设学科资助项目
