| 一种含噻吩环酰腙及其Cu(Ⅱ)配合物的合成、晶体结构和抗氧化活性及量化计算 |
| Syntheses, Crystal Structures, Antioxidant Activity and Quantum Chemistry Calculation of an Acylhydrazone Ligand Containing Thiophene Moiety and Its Cu(Ⅱ) Complex |
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| 摘要: 合成了一种酰腙类含硫Schiff碱4-(二乙胺基)水杨醛缩2-噻吩甲酰腙一水合物(H2L·H2O,1),采用扩散法制备了它的铜配合物[Cu(phen)L](2,phen=菲咯啉),通过元素分析、红外光谱、紫外光谱和X射线单晶衍射对它们进行了表征。1的晶体属正交晶系,P21212空间群;2的晶体属单斜晶系,P21/c空间群。在2中H2L以烯醇式脱除羟基质子与铜配位,中心离子的配位环境为畸变的四方锥构型。应用Gaussian09程序,采用密度泛函方法(DFT),分别在B3LYP/6-31G(d)和UB3LYP/6-31G(d)水平对1和2进行了量化计算,对分子的前线分子轨道的能量和组成以及电子光谱进行了分析讨论。测试、分析了化合物的抗氧化活性。 |
| 关键词: Schiff碱 铜配合物 晶体结构 抗氧化活性 量化计算 |
| 基金项目: 福建省教育厅A类重点项目(No.JA14261)和泉州师范学院学科建设资金资助。 |
| Abstract: An acylhydrazone-type Schiff base containing sulfur, 2-thiophenecarboxylic acid (2-hydroxly- 4-diethylamino-benzylidene)-hydrazide monohydrate (H2L·H2O, 1), was synthesized in the ethanol, and a complex [Cu(phen)L] (2) constructed from the H2L and phenanthroline was prepared by using diffusion method. The compounds 1 and 2 were characterized by elemental analyses, IR, UV spectra and X-ray diffraction analysis. The results reveal that the ligand 1 belongs to orthorhombic P21212 space group, while the complex 2 belongs to monoclinic P21/c space group. The Cu(Ⅱ) atom locate in a distorted square-pyramidal coordination, in which ligand H2L is deprotonated and coordinates to the Cu(Ⅱ) ion via carbonyl oxygen, phenolate oxygen and imine nitrogen atoms. The quantum chemical calculation for 1 and 2 was performed by means of Gaussian09 program at B3LYP/6-31G(d) and UB3LYP/6-31G(d) basis set, respectively. After optimization of molecular geometry of 1 and 2, molecular stability, energy and composition of frontier molecular orbitals and electronic spectra have been analyzed and discussed． The antioxidative activity of the compounds has been studied. |
| Keywords: Schiff base copper complex crystal structure antioxidative activity quantum chemical calculation |
| 投稿时间：2015-05-08 修订日期：2015-09-17 |
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| 陈延民,江霞,陈广慧,解庆范.一种含噻吩环酰腙及其Cu(Ⅱ)配合物的合成、晶体结构和抗氧化活性及量化计算[J].无机化学学报,2015,31(11):2159-2166. |
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