7-硝基喹唑啉酮的合成、晶体结构和量子化学研究

Study on the synthesis,crystal structure and quantum chemical calculation of 7-Nitro-quinazolinone

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。

7-Nitro-quinazolinone was synthesized using 4-nitro-2-amino-benezic acid and formamidine acetate as starting materials.Its crystal structure was determined by X-ray single crystal diffraction,optimized structural parameters,charge distribution and molecular total energy of compounds was calculated using Gaussian 03 program,the reasons of difference between experimental data and calculated values are explained.Results show that the crystal belongs to monoclinic space,group of P2,with 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-3,Z=4,F（000）=392,μ=0.132 mm-1,and the final deviation factor R1=0.039 5,ωR2=0.103 5.The bond lengths and bond angles obtained by quantum chemical calculation were almost the same with those of the experiment.And by comparing the energy,it is shown that compound is 7-Nitroquinazolinone,not 7-Nitro-4-hydroxy-quinazoline.