The density functional theory DFT/B3 LYP method and basis set as 6-311 + G(d,p) were used to carry out theoretical simulation and identification for UV-Vis,ECD,IR,Raman,1HNMR and Fluorescence spectroscopy of dihydroartemisinine,the molecular thermodynamic properties also were obtained.It was shown that28 C,10O,43 O,44O could form the electrophilic active site,the molecule also can be as electrophilic reagents to attack other molecules,and the main nucleophilic active sites are2 C and32C by the natural atomic charges(NBO) calculation.Also,I...