两种基于酰腙配体的镍配合物：水热合成、结构、抗癌活性与量化计算  

Two Nickel(Ⅱ) Complexes with Hydrazone Ligands: Hydrothermal Syntheses,Structures, Antitumor Activities and Quantum Chemical Calculation

作　　者：陈延民 解庆范 CHEN Yan-Min;XIE Qing-Fan(College of Chemical Engineering and Material, Quanzhou Normal University, Quanzhou, Fujian 362000, China)

机构地区：[1]泉州师范学院化工与材料学院

出　　处：《无机化学学报》2019年第9期1602-1608,共7页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(No.)资助项目

摘　　要：分别以吡啶和4,4′-联吡啶为第二配体采用水热法合成了2种酰腙镍配合物[Ni(Lss)(Py)](1)和[Ni2(Lrr)2(4,4′-bipy)](2),其中H2Lss=5-硝基水杨醛缩噻吩-2-甲酰腙,H2Lrr=5-溴水杨醛缩噻吩-2-甲酰腙,并通过元素分析、红外光谱和紫外光谱等进行了表征。X射线单晶衍射分析表明1和2的晶体分别属正交晶系Pbca空间群和单斜晶系P21/c空间群。1和2对人白血病细胞HL-60具较强的抑制活性,半数抑制浓度IC50分别为0.476和3.85 μg·mL^-1。采用密度泛函理论(DFT)对配合物2分子的自然电荷布居和键级进行了分析。Two nickel(Ⅱ) complexes [Ni(Lss)(Py)](1) and <Ni2(Lrr)2(4,4'-bipy)](2) having different hydrazone ligand, where H2 Lss is 2-thiophenecarboxylic acid (2-hydroxly-5-nitro-benzylidene)-hydrazide, H2Lrr is 2-thiophenecar- boxylic acid (2-hydroxly-5-bromo-benzylidene)-hydrazide, have been hydrothermally synthesized in presence of pyridine or 4,4'-bipyridine as co-ligand and characterized by elemental analysis, FT-IR and electronic spectra. The structures of complexes have been accomplished by single crystal X-ray diffraction which results confirmed that the crystal of 1 belongs to the orthorhombic system,space group Pbca and the crystal of 2 belongs to the monoclinic system, space group P2/c. The antitumor activities in vitro of ligands and complexes were tested by MTT method, which results show that 1 and 2 have strong in vitro antitumor activity against human acute promyelocytic leukemia cells HL-60. The quantum chemical calculation for the complex 2 was performed by means of Gaussian 09 program at B3LYP/6-31 G(d) basis set.

关 键 词：酰腙 镍配合物 晶体结构 抗癌活性 量化计算 

分 类 号：O614.81[理学—无机化学]