配合物[Cu(Mba)_2(Im)_2]的水热合成、晶体结构和量子化学研究

On Hydrothermal Synthesis,Crystal Structure and Theoretical Calculation of Complex[Cu(Mba)_2(Im)_2]

通过水热法,由Hmba(Hmba=methoxybenzoic acid)、Im(Im=imidazole)与Cu^(2+)离子反应,合成标题配合物[Cu(Mba)_2(Im)_2]。单晶X射线衍射分析表明,晶体属单斜晶系,空间群为P2(1)/c,晶胞参数:a=1.429 64(4)nm,b=1.147 34(3)nm,c=1.356 92(3)nm,β=102.789(2)°,V=2.170 52(1)nm3,Z=4,μ(MoKα)=10.54cm^(-1),F(000)=1 036,R_1=0.037 4,wR_2=0.093 0[I>2σ(I)]。在配合物中,中心铜原子与配位原子构成四配位的变形平面四方形构型。最小不对称单元间通过芳环间的π-π堆积、C-H…π弱相互作用和氢键,构筑成三维网状结构。此外,利用量子化学Gaussian03程序包,在lanl2dz基组上,研究了标题配合物的稳定性、配合物的分子轨道能量以及前沿分子轨道的成键特征。

The novel complex [Cu（Mba）2 （Im）2 ] has been hydrothermally synthesized by Hmba and Im with copper（II）, where Hmba = methoxybenzoic acid and Ira= imidazole. The crystal structure of the complex has been determined by X-ray diffraction. The crystal belong to monoclinic system, space group P2（1）/c. The cell parameters are： a= 1. 429 64（4） nm, b= 1. 147 34 （3） nm, c=1. 356 92（3） nm, 13=102. 789（2） °V=2. 170 52（1） nm3 , Z=4, μ（MoKa） =10.54 cm-1 , F（000）=1 036,R1=0. 037 4, wR2=0. 093 0[I〉2σ（I）]. The centric copper （ Ⅱ ） ions are four -coordinated in the distorted planar tetragon arrangement for the complex. Three-dimensional network is formed through weak interaction of π-π packing, C-H …π, and hydrogen bonds. The study on the complex has been performed with quantum chemistry calculation by means of Gaussian 03 software package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and bonding characteristics of some frontier molecular orbital have been investigated.