摘要
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.
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2011年第16期1909-1914,共6页
Acta Chimica Sinica
基金
国家自然科学基金(No.21073141)资助项目
关键词
嘧霉胺
合成
晶体结构
量子化学计算
pyrimethanil
synthesis
crystal structure
quantum chemical calculation
