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醋酸锰与2,2’-联吡啶-3,3’-二甲酸(2,2’-Bipyridine-3,3’-dicarboxylic acid)反应合成一维链状聚合物[Mn(μ_2-η~2-bp3dc)(H_2O)_2]_n,(bp3dc=2,20-bipyridine-3,30-dicarboxylate),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C2/c,晶体学数据:a=1.1648(2)nm,b=0.80422(15)nm,c=1.2949(3)nm,β=100.117(i0)°,V=1.1941(4)nm~3,Z=4,Dc=1.853 g/cm~3,μ(MoKa)=1.138 cm~(-1),F*000)=676,R_1=0.0317,wR_2=0.0733[对I>2σ(I)的衍射]和R_1=0.0246,wR_2=0.0703(对所有的衍射)。共收集3893个数据,其中独立衍射点1390个,可观察衍射I>2σ(I)]点1354个用于结构精修。配体与Mn原子通过吡啶氮原子和羧基氧原子进行配合,以间隔方式排布,形成一维链状结构,链间又以氢键相互作用,最终形成三维网络结构。中心锰原子与配位原子形成畸变八面体构型。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研究。
Manganese acetate and 2,2’-bipyridine-3,3’-dicarboxylic acid (2,2’-Bipyridine-3,3’-dicarboxylic acid) reaction of one-dimensional chain polymer [Mn The molecular structure of the compound was characterized by elemental analysis, IR and X-ray diffraction. The crystallographic parameters of this compound are: monoclinic system , Space group C2 / c, crystallographic data: a = 1.1648 (2) nm, b = 0.80422 (15) nm, c = 1.2949 (3) nm, β = 100.117 D = 1.853 g / cm ~ 3, MoKa = 1.138 cm -1, F * 000 = 676, R_1 = 0.0317, wR_2 = 0.0733 [for I> 2σ )] And R_1 = 0.0246, wR_2 = 0.0703 (for all diffraction). A total of 3893 data were collected, of which 1390 were independent diffraction points and 1354 were observed for diffraction I> 2σ (I)] for structural refinement. The ligands and Mn atoms are coordinated by pyridine nitrogen atoms and carboxyl oxygen atoms, and arranged in an interval manner to form a one-dimensional chain structure, and hydrogen bonds are formed between the chains to form a three-dimensional network structure finally. The center manganese atoms and coordination atoms form a distorted octahedral configuration. The quantum chemistry G98W software was used to study the stability of complex, the frontier molecular orbital composition and energy in the Lanl2dz group.