6,7-Dihydroxycoumarin in wolf grass was selected as the study object,and the spectral properties of the ground state molecular structure,vibration frequency,nuclear magnetic resonance,Raman,round dichroism were investigated by density functional theory. The experimental results were agreed well with the calculations,and the relative error was very small. We calculated the molecular front orbital,molecular energy,Fukui function,the second-order perturbation energy and NBO analysis,the electronic properties of 6,7-dihydroxycoumarin were clarified. The ester group and the phenolic hydroxyl group ...
