【摘要】 合成了一种酰腙类Schiff碱2,4-二羟基苯乙酮缩异烟酰腙(C14H13N3O3,H2L),经元素分析、红外光谱、紫外光谱、荧光光谱和热重分析等技术手段进行了表征。用X射线单晶衍射测定了它的晶体结构,该晶体属单斜晶系,C2/c空间群,晶胞参数a=2.0102(2)nm,b=0.75891(8)nm,c=1.9530(2)nm,α=90°,β=111.481(12)°,γ=90°,V=2.7725(5)nm3,Z=4,Dc=1.4292 g/cm3,R1=0.0422,wR2=0.1113,F(000)=1256。同时进行了量子化学计算研究。使用Gaussian09量子化学程序包,在密度泛函理论(DFT)的B3LYP/6-31G(d)水平,对化合物的分子结构进行全参数优化计算,获得了热力学参数和几何结构参数,对分子的总能量及前线分子轨道、Mulliken电荷分布进行了分析讨论;同时,用TD-DEF方法计算了化合物的电子吸收光谱和荧光发射光谱。更多还原

【Abstract】 A hydrazone-type Schiff base pyridine-4-carboxylic acid( 2,4-dihydroxy-phenylethylidene)-hydrazide( H2L) was synthesized and characterized by elemental analysis,IR,UV,FL spectra,TGA and X-ray diffraction single crystal analysis which result showed that the crystal of HL·1. 5H2 O belongs to the monoclinic system,space group C2 / c with cell parameters a = 2. 0102( 2) nm,b = 0. 75891( 8) nm,c =1. 9530( 2) nm,β = 111. 481( 12) °,V = 2. 7725( 5) nm3,Z = 4,Dc= 1. 4292 g / cm3,R1= 0. 0422,wR2=0. 1113,F( 000) = 1256. The compound formed 3-D supermolecule via intermolecular hydrogen bondings.The quantum chemical calculation was performed by means of Gaussian 09 program at B3 LYP /6-31G( d) basis set. After optimization of molecular geometry, some important thermodynamic parameters and structural parameters were obtained. The molecular dipole moment, CN Wiberg bond order, Mulliken charge population and frontier molecular orbital energy have been analyzed and discussed. TD-DFT method is used to calculate the absorption and fluorescence spectra of the compound. CCDC 994067.更多还原