氨基酸Schiff Base金属配合物由于在磁学、非线性光学材料、荧光探针、生物活性等诸多领域有着潜在的应用价值,受到了极大的关注.本文采用L-苯丙氨酸与2-乙酰吡啶反应,合成了一种新型Schiff Base.随后用溶剂热合成法制得蓝色的L-苯丙氨酸Schiff Base金属铜的配合物单晶,并通过X射线单晶衍射、红外光谱、热重分析等对实验产物进行了结构解析和性质表征.为进一步了解其内在结构和性质,采用密度泛函理论,在分子水平进行了理论计算,对配合物进行了全优化,并在优化构型的基础上探讨了其平衡结构、NBO电荷分布和转移以及红外光谱等.结果表明,2个金属Cu(Ⅱ)离子分别与配体中的2个N、1个O原子配位,形成中心对称的六配位的弱氯桥双核化合物.该晶体属单斜晶系,晶胞参数a=1.246nm,b=0.886nm,c=1.451nm,α=90°,β=101.982(2)°,γ=90°.通过对单晶结构、NBO电荷、红外光谱的探讨,进一步说明了配位键的形成和配体在配位前后结构的变化,可为氨基酸金属配合物的合成、性质及应用研究提供理论参考.%Amino acids Schiff Base metal complexes have attracted great attention because of its potential application values in magnetism, nonlinear optical materials, fluorescent probes, biological activity, and many other fields.In this paper, a new Schiff Base is synthesized with the use of L-phenylalanine and 2-acetyl pyridine.By using solvothermal synthesis, the blue single crystal of L-phenylalanine Schiff Base copper complex is obtained.Then the structure and property characterization of the products are analyzed by employing X-ray single crystal structure diffraction, infrared spectroscopy and thermogravimetric analysis.To further understand its internal structure and properties, the density functional theory is used for theoretical calculation at the molecular level.Based on the optimized geometries, its equilibrium structure, NBO charge distribution and transfer, and infrared spectrum are discussed.The results show that two metal Cu (Ⅱ) ions coordinate with two N and one O atoms in the ligand respectively, forming a centrosymmetric six-coordinated weak chlorine bridge binuclear compound.The crystal belongs to monoclinic system with cell parameters a=1.246 nm, b=0.886 nm, c=1.451 nm, α=90°, β=101.982 (2) °, γ=90°.By discussing the single crystal structure, NBO charge and infrared spectrum, the formation of coordination bond and the changes of ligand structure before and after coordination are further explained, which can provide theoretical reference for the synthesis, properties and application of metal complexes of amino acids.
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