| 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 |
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| 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。 |
| 关键词: 酰腙 镍配合物 晶体结构 抗癌活性 量化计算 |
| 基金项目: 国家自然科学基金（No.）资助项目。 |
| Abstract: Two nickel(Ⅱ) complexes[Ni(Lss)(Py)] (1) and[Ni2(Lrr)2(4,4'-bipy)] (2) having different hydrazone ligand, where H2Lss 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 P21/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/6-31G(d) basis set. |
| Keywords: acylhydrazone nickel complexes crystal structure antitumor activity quantum chemistry calculation |
| 投稿时间：2019-04-29 修订日期：2019-06-04 |
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| 陈延民,解庆范.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[J].无机化学学报,2019,35(9):1602-1608. |
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