四川大学学报：工程科学版2012，Vol.44Issue(6)：171-174,4.
基于粉末X射线衍射技术的黄芩素晶体结构解析
Crystal Structure Determination of Baicalein from Powder X-ray Diffraction Data
杨建华 1郭萍 1戴琴 2承强 1李晖1
作者信息
- 1. 四川大学化学工程学院,四川成都610065
- 2. 成都市食品药品检测中心,四川成都610045
- 折叠
摘要
Abstract
Geometry optimization calculations were performed with different functional methods in density functional theory (DFT) at level 6 -31G, and then ~H NMR calculations were performed with B3LYP/6 -311 + + G level. The chemical shifts in the experi- mental ~ H NMR spectra were identified according to the changing trend of calculated ~ H NMR chemical shifts of baicalein, and the ini- tial 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 rim, c of 1. 165 971 nm,/3 of 100. 150,and Z of 4.关键词
晶体结构/粉末衍射/核磁氢谱/黄芩素Key words
crystal structure/powder X-ray diffraction/i H NMR/bacalein分类
数理科学引用本文复制引用
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].四川大学学报：工程科学版,2012,44(6):171-174,4.
