论文部分内容阅读
合成了三(2-苯并咪唑亚甲基)胺合钴(Ⅱ)(化合物a)和三(2-苯并咪唑亚甲基)胺合锌(Ⅱ)(化合物b)配合物,进行了元素分析和红外光谱表征;用单晶X射线衍射方法测定了它们的晶体结构.测定结果表明化合物a和b是一对异质同晶体,配合过程中NTB的两个N原子被去质子化,晶体属立方晶系,I-43d空间群.晶胞参数a=b=c=2.2353(3)nm,V=11.169nm~3,Z=16,最终偏离因子为R_1=0.0686(a)和0.0688(b).配合物中的金属原子与配体NTB分子中的一个烷胺氮原子、三个sp~2氮原子和一个水分子中的氧形成五配位的扭曲三角双锥构型.用密度泛函的方法进行了量子化学计算,结果表明NTB分子有去质子化的倾向,与配合物晶体结构测定结果(配合物中配体以NTB~(2-)形式存在)相吻合.
The complexes of tris (2-benzimidazolylidene) amine cobalt (II) (compound a) and tris (2-benzimidazolylidene) amine zinc (II) Elemental analysis and IR spectroscopy.The single crystal X-ray diffraction method was used to determine their crystal structure.The results show that compounds a and b are a pair of heterogeneous isomorphism, the two N atoms of NTB are deprotonated during the complexation process, The crystal belongs to the cubic crystal system, space group I-43d.The cell parameters a = b = c = 2.2353 (3) nm, V = 11.169nm ~ 3, Z = 16 and the final deviation factors are R_1 = 0.0686 (a) and 0.0688 (b). The metal atom in the complex forms a five-coordinate twisted triangular bipyramid configuration with one of the alkyl amine nitrogen atoms in the ligand NTB molecule, three sp ~ 2 nitrogen atoms, and one oxygen in the water molecule. Density functional analysis of the quantum chemical calculations showed that NTB molecules have a tendency to deprotonation, and the crystal structure of complexes (the ligand in the form of NTB ~ (2)) coincide.