论文部分内容阅读
合成标题配合物[Cu(pydc)(H_2O)_2]_2(pydc=吡啶-2,6-二甲根),经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P1,晶胞参数:a=0.47166(11)nm,b=0.8973(2)nm,c=1.0337(2)nm,α=81.120(3)°,β=85.755(3)°,γ=83.352(3)°,V=0.42865(17)nm~3,Z=1,D_c=2.051 g/cm~3,μ(MoKα)=25.57 mm~(-1),F(000)=266,and R_1=0.0250,wR_2 =0.0631[对Ⅰ>2σ(Ⅰ)的衍射]和R_1=0.0313,wR_2=0.0651(对所有的衍射)。共收集数据2350个,其中独立衍射点1498个,可观察衍射[Ⅰ>2σ(Ⅰ)]点1311个用于结构精修。中心Cu原子与配基原子形成变形四棱锥,分子间通过氢键作用形成三维网络结构。利用量子化学G98W程序,在Lan12dz基组研究配合物的稳定性、前沿分子轨道组成及能量。
The title complex [Cu (pydc) (H_2O) _2] _2 (pydc = pyridine-2,6-dimethyl) was synthesized and characterized by elemental analysis, IR and X-ray diffraction. , Space group P1, unit cell parameters: a = 0.47166 (11) nm, b = 0.8973 (2) nm, c = 1.0337 (2) nm, α = 81.120 (3) °, β = 85.755 = 83.352 (3) °, V = 0.42865 (17) nm ~ 3, Z = 1 and D_c = 2.051 g / cm ~ 3 and μ (MoKα) = 25.57 mm ~ and R_1 = 0.0250, wR_2 = 0.0631 [for I> 2σ (I) diffraction] and R_1 = 0.0313 and wR_2 = 0.0651 for all diffraction. A total of 2,350 data were collected, of which 1498 were independent diffraction spots, and 1311 diffraction points [I> 2σ (I)] were observed for structural refinement. The center Cu atoms and ligand atoms form a deformed quadrangular pyramid, and the molecules form a three-dimensional network structure through hydrogen bonding. The quantum chemistry G98W program was used to study the stability of complexes, the frontier molecular orbital composition and energy in the Lan12dz basis set.