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合成了N-(邻氯苯基)氨基乙酸铜(Ⅱ)和N-(邻甲基苯基)氨基乙酸铜(Ⅱ)的单晶体,测定了它们的晶体结构,并对其电子结构进行EHMO计算。N-(邻氯苯基)氨基乙酸铜(Ⅱ)属单斜晶系,空间群P2,/a.a=8.786(4),b=7.777(2),c=11.956(2)A,β=96.01(3)°,V=812.4A,Z=2,Dc=1.77g·cm~-;N-(邻甲基苯基)氨基乙酸铜(Ⅱ)属单斜晶系,空间群P2,/a,a=8.925(6),b=7.973(8),c=11.856(9)Aβ=96.23(6),V=838.6A,Z=2,Dc=1.55g·cm~(-?)。两配合物互为异质同晶。配合物中,铜原子为分子的对称中心,并与两个配位体的两个羧基氧和两个氨基氮原子形成四方形配位结构,平均Cu-O键长为1.902A,Cu-N为2.050A。量子化学计算表明,在配位键的形成中,铜原子的d轨道的作用均不大,但配体中苯环上取代基的性质对Cu-N键强度有一定影响。
Single crystals of copper (Ⅱ) N- (o-chlorophenyl) aminoacetate and copper (Ⅱ) N- (o-methylphenyl) aminoacetate were synthesized and their crystal structures were determined and their electronic structures were calculated by EHMO . Copper (II) N- (o-chlorophenyl) aminoacetate is a monoclinic with space group P2, / aa = 8.786 (4), b = 7.777 (2), c = 11.956 (3) °, V = 812.4A, Z = 2 and Dc = 1.77g · cm ~ , a = 8.925 (6), b = 7.973 (8), c = 11.856 (9) Aβ = 96.23 (6), V = 838.6A, Z = 2 and Dc = 1.55 g · cm -1. Two complexes are heterogeneous each other. In the complex, the copper atom is the symmetric center of the molecule and forms a tetragonal coordination structure with two carboxyl oxygen and two amino nitrogen atoms of the two ligands. The average Cu-O bond length is 1.902A, Cu-N Is 2.050A. Quantum chemical calculations show that in the formation of coordination bonds, the d orbitals of copper atoms have little effect, but the nature of the substituents on the benzene ring of the ligand has some influence on the Cu-N bond strength.