论文部分内容阅读
通过Cu(ClO4)2和phen(phen=1,10-邻啡罗啉)合成配合物[Cu(phen)2Cl(ClO4)]n,并表征其结构,晶体结构为单斜晶系,空间群为P21／c,晶体学参数:a=1．2666(2)nm,b=1．1219(2)nm,c=1．7225(2)nm,β=111．462(8)°,V=2．2779 (6)nm3,wR=0．071。在晶体中两个邻啡罗啉氮与中心铜离子配位形成2个五元环,4个氮和氯原子与中心铜形成变形四面锥,配合物之间邻近邻啡罗啉的芳环通过π…π作用形成一维结构,通过Cl…H和O…H“氢键”作用形成三维结构,邻近邻啡罗啉的芳环相互平衡组成π…π作用形成一维结构。量子化学(HF／LanL2DZ)计算表明,在配合物中HOMO电子(由铜原子的d轨道、氯和氮的p轨道)向LUMO和LUMO-1(碳原子的p轨道)转移。
The complex [Cu (phen) 2Cl (ClO4)] n was synthesized by Cu (ClO4) 2 and phen (1,10-o-morpholino) phenols and characterized by the crystal structure of monoclinic system For P21 / c, the crystallographic parameters are: a = 1.2666 (2) nm, b = 1.1219 (2) nm, c = = 2.2779 (6) nm3, wR = 0.071. Two ortho-morpholine ligands form two five-membered ring complexes with central copper ion and four nitrogen and chlorine atoms form central tetrahedral pyramids with central copper atoms. π ... π function to form a one-dimensional structure, through the role of Cl ... H and O ... H “hydrogen bond” to form a three-dimensional structure, adjacent to adjacent aromatic porphyrin aromatic ring equilibrium composition π ... π role to form a one-dimensional structure. Quantum chemistry (HF / LanL2DZ) calculations show that HOMO electrons (transferred from the d orbital of copper atoms, the orbital of chlorine and nitrogen) to LUMO and LUMO-1 (p orbital of carbon atoms) in the complex.