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硫酸铜与4,5-二氮芴-9-酮(AFO)反应合成四配位铜配合物[Cu(AFO)_2]_2(SO_4),并经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体学参数:单斜晶系,空间群P2(1)/c,晶体学数据:a=0.78885(14)nm,b=1.3358(2)nm,c=1.9292(3)nm,β=96.179(3)°,V=1.7096(3) nm~3,Z=4,Dc=1.722 g/cm~3,μ(MoKα)=1.236 cm~(-1),F(000)=1060,R_1=0.0437,wR_2=0.1225[对I>2σ(I)的衍射]和R_1=0.0634,wR_2=0.1362(对所有的衍射)。共收集10795个数据,其中独立衍射点3576个,可观察衍射[I>2σ(I)]点2553个用于结构精修。配合物的铜原子关于配基原子形成变形平面四方型。利用量子化学G98W软件,在Lanl2dz基组对配合物的稳定性、前沿分子轨道组成及能量进行了研究。
Cu (AFO) 2] 2 (SO 4) was synthesized by the reaction of copper sulfate with 4,5-diazafluoren-9-one (AFO) and characterized by elemental analysis, IR and X-ray diffraction The crystallographic parameters of the compound are as follows: monoclinic, space group P2 (1) / c, crystallographic data a = 0.78885 (14) nm, b = 1.3358 β = 96.179 (3) °, V = 1.7096 (3) nm ~ 3, Z = 4, Dc = 1.722 g / cm ~ 3, μ (MoKα) = 1.236 cm -1, F , R_1 = 0.0437, wR_2 = 0.1225 [diffraction for I> 2σ (I)] and R_1 = 0.0634, wR_2 = 0.1362 for all diffraction. A total of 10795 data were collected, of which 3576 were independent diffraction points, and 2553 points of diffraction [I> 2σ (I)] were observed for structural refinement. The copper atom of the complex forms a square of deformation plane about the ligand atom. The quantum chemistry G98W software was used to study the stability of the complex, the frontier molecular orbital composition and energy of Lanl2dz group.