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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Gaussian 09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。
A kind of acyl hydrazone sulfur-containing Schiff base 4- (diethylamino) salicylaldehyde 2-thiophene formyl hydrazone monohydrate (H2L · H2O, 1) was synthesized, and its copper complex was prepared by diffusion method [Cu (phen) L] (2, phen = phenanthroline) were synthesized and characterized by elemental analysis, IR, UV and X-ray single crystal diffraction. 1 crystal is orthorhombic, P21212 space group; 2 crystals are monoclinic, P21 / c space group. In 2 H2L to enol-type hydroxyl protons and copper coordination, the central ion coordination environment is distorted tetragonal conformation. The Gaussian 09 program was used to quantify 1 and 2 at the level of B3LYP / 6-31G (d) and UB3LYP / 6-31G (d) using the density functional method (DFT). The molecular frontier molecular orbital Energy and composition as well as the electronic spectra were analyzed and discussed. Tested and analyzed the antioxidant activity of the compounds.