嘧霉胺合成、晶体结构及量子化学计算  

Synthesis,Crystal Structure and Quantum Chemical Calculation of Pyrimethanil

作　　者：孙晓红[1] 李军锋[2] 刘源发[3] 马海霞[2] 

机构地区：[1]西北大学化工学院化学研究所,西安710069 [2]西北大学化工学院,西安710069 [3]西北大学化学与材料科学学院,西安710069

出　　处：《化学学报》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

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.

关 键 词：嘧霉胺 合成 晶体结构 量子化学计算 

分 类 号：TQ455.4[化学工程—农药化工]