嘧霉胺合成、晶体结构及量子化学计算

摘要

Pyrimethanil was prepared and the single crystal was obtained from the ethanol as solvent.The crystal structure of the pyrimethanil was detected by single crystal X-ray diffraction.The crystal belongs to triclinic symmetry with space group P2（1）/n and crystal parameters of a=0.7532（1） nm,b=1.1701（1） nm,c=1.4640（2） nm,α=68.361（2）°,β=85.554（2）°,γ=71.291（2）°,V=1.1348（2） nm3,Dc=1.166 gocm-3,Z=4,F（000）=424,μ=0.072 mm-1.A crystal unit of the title compound was selected as the initial structure,and it was fully optimized.The atomic charges,total energy and frontier orbital energy were also discussed.%用自制的嘧霉胺在无水乙醇溶液中培养出单晶,首次采用X射线单晶衍射法测定了嘧霉胺晶体结构,其晶体属三斜晶系,空间群为P2（1）/n.晶胞参数为：a=0.7532（1）nm,b=1.1701（1）nm,c=1.4640（2）nm,α=68.361（2）°,β=85.554（2）°,γ=71.291（2）°,V=1.1348（2）nm3,Dc=1.166 g？cm-3,Z=4,F（000）=424,μ=0.072 mm-1.对嘧霉胺进行了量子化学计算,获得了优化构型;并对其分子总能量及前线轨道能量、原子净电荷分布进行了分析.