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工程科学与技术:2012,44(6):171-174
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基于粉末X射线衍射技术的黄芩素晶体结构解析
(1.四川大学 化学工程学院;2.成都市食品药品检测中心)
Crystal Structure Determination of Baicalein from Powder X-ray Diffraction Data
(1.School of Chem. Eng.,Sichuan Univ.;2.Chengdu Food and Drug Testing Center)
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投稿时间:2011-09-20    修订日期:2012-05-21
中文摘要: 在密度泛函(DFT)理论6-31G水平下,运用不同泛函方法对黄芩素分子结构进行几何优化,并在B3LYP/6-311++G^**水平下对几何优化后的分子结构模型进行^1H NMR计算。通过各模型的^1H核磁计算值变化趋势辅助确定实验谱中H的化学位移,并以与实验值最吻合的分子模型作为直接空间法解析黄芩素晶体结构的初始模型,通过蒙特卡洛/模拟退火全局搜索及Rietveld精修技术精修,表征黄芩素晶体结构,结果为:单斜晶系,P21/c空间群,晶胞参数a=0.787 351 nm、b=1.333 318 nm、c=1.165 971 nm、β=100.150°,Z=4。
中文关键词: 晶体结构  粉末衍射  核磁氢谱  黄芩素
Abstract:Geometry optimization calculations were performed with different functional methods in density functional theory (DFT) at level 6-31G,and then^1H NMR calculations were performed with B3LYP/6-311++G^**level.The chemical shifts in the experimental ^1H NMR spectra were identified according to the changing trend of calculated ^1H NMR chemical shifts of baicalein, and the initial structure unit for crystal structure solution was determined by comparing the experimental with the calculated ^1H NMR spectra. The crystal structure of baicalein was determined directly from powder X-ray diffraction data using direct space approach and refined using Rietveld refinement techniques, and the result showed that the crystal structure of bacalein is monolinic,P21/c space group with cell parameters aof 0.787 351 nm,bof 1.333 318 nm,cof 1.165 971 nm,β of 100.150°,and Zof 4.
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杨建华,郭萍,戴琴,承强,李晖.基于粉末X射线衍射技术的黄芩素晶体结构解析[J].工程科学与技术,2012,44(6):171-174.
Yang Jianhua,Guo Ping,Dai Qin,Cheng Qiang,Li Hui.Crystal Structure Determination of Baicalein from Powder X-ray Diffraction Data[J].Advanced Engineering Sciences,2012,44(6):171-174.