化合物[Co(2,4-DAA)_2(H_2O)_4]·(H_2O)的合成、晶体结构及量子化学计算

Solvothermal synthesis,crystal structure and calculation of the compound[Co(2,4-DAA)_2(H_2O)_4](H_2O)

以2,4-二氯苯氧乙酸(2,4-DAA.)和1,10-邻菲哆啉为原料通过溶剂热反应合成了化学合物[Co(2,4-DAA)_2(H_2O)_4]·(H_2O),并测定了它的晶体结构。该晶体属单斜晶系,空间群P2(1)/n,晶胞参数为:a=0.67536(16)nm,b=0.53000(12)nm,c=3.3456(8)nm,β=92.430(4)°,V=1.1964(5)nm^3,D=1.685 g/cm^3,Z=2,F(000)=618。最终偏离因子R_1=0.0500,wR_2=0.0842。化合物中2个2,4-二氯苯氧乙酸的2个氧原子及4个水分子与Co(Ⅱ)配位,形成了六配位的变形八面体结构。结合晶体结构数据进行了量子化学计算。

The title compound [Co（2,4-DAA）2（H2O）4]·（H2O） with 2,4-dichlorophenoxy acetic acid and 1,10-phenanthroline has been synthesized and characterized by solvent method. Crystal data for this compound： monoclinic, space grou P2（1）/n, a=0.67536（16） nm, b-0.53000（12） nm, c =3.3456（8） nm, β=92.430（4）°, V=1.1964（5） nm3, Dc=1.685 g/cm3, Z=2, F（000）= 618. Final Goo F-1.047, Rt=0.0500, wR2=0.0842. The crystal structure shows that the cobalt（Ⅱ） is coordinated with six oxygen atoms from two 2,4-dichlorophenoxy acetic acid and four water, respectively, forming distorted octahedral coordination geometry. The quantum chemical calculation of the compound is also reported.