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以2-氨基-4-硝基苯甲酸和醋酸甲脒为原料,合成了7-硝基喹唑啉酮.用X-射线衍射法测定了化合物的晶体结构,用Gaussian 03程序计算了化合物的优化结构参数、电荷分布、分子总能量,并解释了实验值与计算值存在差异的原因.结果表明,晶体属于单斜晶系,P2空间群,晶胞参数a=5.1063(10),b=11.206(2),c=13.528(3),α=90°,β=99.19(3),γ=90°,Dx=1.653g/cm,Z=4,F(000)=392,μ=0.132mm-1.最终偏差因子R1=0.0395,ωR2=0.1035.计算得到的键长、键角基本和单晶衍射测定值相符合.同时,通过能量比较说明了该化合物是7-硝基喹唑啉酮,而不是7-硝基-4-羟基喹唑啉。
The 2-amino-4-nitrobenzoic acid and formamidine acetate were used as starting materials to synthesize 7-nitroquinazolinone.The crystal structure of the compound was determined by X-ray diffraction method, and the compound The results show that the crystal belongs to the monoclinic system with P2 space group, the unit cell parameters a = 5.1063 (10) , b = 11.206 (2) , c = 13.528 (3) , α = 90 °, β = 99.19 (3) , γ = 90 °, Dx = 1.653 g / cm, Z = 4, F , μ = 0.132mm-1. The final deviation factor R1 = 0.0395, ωR2 = 0.1035. Calculated bond length and bond angle are basically consistent with the measured values of single crystal diffraction.At the same time, the comparison of energy shows that the compound is 7- Quinazolinone, instead of 7-nitro-4-hydroxyquinazoline.