三羟甲基氨基甲烷与苦味酸 (Pic)镍在乙醇水混合液中反应 ,制得少见的半对称分叉氢键连接的超分子化合物Ni[H2 NC(CH2 OH) 3 ]2 ·(H2 O) 2 ·(Pic) 2 ,晶体属三斜晶系 ,空间群为P1,晶胞参数为a =0 .6 912 (1)nm ,b =0 .8190(1)nm ,c=1.35 95 (2 )nm ,α =79.5 9(1)°,β =83.6 9(1)° ,γ =83.77(1)°,V =0 .7492 5 (18)nm3 ,Z =2 ,F(0 0 0 ) =410 .在配合物的结构单元中 ,Ni2 + 位于对称中心 ,分别与两个四齿配体 (三羟甲基氨基甲烷 )中的两个—OH ,一个—NH2 ,三齿配位 ,呈笼状螯合 .而另一个—OH ,因配体和中心离子构型的限制 ,不参与配位 .运用Gaussian 98量子化学程序包 ,对该配合物进行从头算研究 ,探讨了此配合物的稳定性、原子净电荷分布 ,并对分子识别、分子间与分子内交互作用进行了讨论 ,为该类配合物的合成、分子组装研究提供理论参考 Tris (hydroxymethyl) aminomethane was reacted with picric nickel in a mixture of ethanol and water to prepare a rare semisynthetic bifurcated hydrogen-bonding supramolecular compound Ni [H2NC (CH2OH) 3] 2 · (H2 O) 2 · (Pic) 2, the crystal belongs to the triclinic system, the space group is P1 and the unit cell parameters are a = 0.6912 (1) nm, b = (2) nm, α = 79.5 9 (1) °, β = 83.6 9 (1) °, γ = 83.77 (1) °, V = 0.74492 5 (18) nm3, Z = 2, F 0) = 410. In the structural unit of the complex, Ni2 + is located at the center of symmetry and is coordinated with two -OH, one -NH2, three-tooth coordination in two tetradentate ligands (tris) , While the other -OH, due to the ligand and central ion configuration constraints, do not participate in the coordination.Using Gaussian 98 quantum chemistry package, the ab initio study of the complex to explore the coordination The stability of the material, the net charge distribution of the atom, and the molecular recognition, intermolecular and intramolecular interactions are discussed, providing theoretical reference for the synthesis of these complexes, molecular assembly studies