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/6-31 G(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.
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