苯甲醛缩4-氨基安替比林希夫碱的合成、晶体结构和量子化学研究

Synthesis,Crystal Structure and Theoretical Calculation of Schiff Base Benzaldehyde-4-Aminoantipyrine

用4-氨基安替比林与苯甲醛在质量分数为0.1的醋酸钠水溶液中反应合成了化合物C18H17N3O,并培养出了单晶,其晶体结构通过单晶X-射线衍射法测定。化合物(C18H17N3O,Mr=291.35)属单斜晶系,空间群P21/c,晶胞参数:a=13.046(3),b=6.935 0(14),c=17.266(3)(),α=89.91(3)(°),β=91.07(3)(°),γ=90.08(3)(°),V=1 561.8(5)3,Z=4,Dc=1.239 g.cm-3,F(000)=616,R=0.053 0,wR=0.153 8,μ=0.079 mm-1。采用密度泛函理论(DFT)B3LYP方法,运用Gaussian03量子化学程序包,对该化合物的分子轨道成分及能级、原子自然电荷分布、自然键轨道及稳定化能等进行了量子化学计算。

A schiff base C18 H17 N3O（C18H17N3O=benzaldehyde-4-aminoantipyrine） was synthesized and characterized by IR, elemental analysis and X-ray diffraction single crystal analysis. The crystal crystallizes in monoclinic, space group P2（1）/c with a = 13. 046（3）, b = 6. 935 0（14）, c = 17. 266（3）A, a = 89.91（3） （＊）, /3=91.07（3）（0）, γ=90.08（3）（＊）, V=1 561.8（5）A^3, Z=4, Dc=1.239 g·cm^-3, F（000） =616, R= 0. 053 0, wR = 0. 153 8, μ= 0. 079 mm^-1. The natural atomic charge distribution, molecular total energy and frontier molecular orbital energies and natural bond orbitalanalysis of the complex were also investigated by the density function theory（DFT） B3LYP method.