Theoretical Study On The Properties Of Several Alkaloid, Quinonoids And Flavonoids Compounds

In the present dissertation, the1H and13C isotropic and anisotropychemical shifts and IR wavelength of several Alkaloid, Quinonoids andFlavonoids compounds are calculated on the basis of their optimizedgeometrical structures, respectively. Some rules on the relationship betweenchemical shifts and IR wavelength and structures are obtained from analyzingthe data. These rules are thought helpful for the analyzing of experimental¹H-NMR,¹³C-NMR and IR.In addition, three sets of hydroxyl substituted2-phenyl-chromone modelderivatives are designed to find the relation between maxmium absorptionwavelength and molecular structure for the flavonoid. Of these molecules thereare nine mono-hysroxyl substituted ones and ten di-hysroxyl substituted ones.From the calculated results it is found that the maxmium absorption wavelengthchange slightly when the positon of hydroxyl on the benezene ring alters,showing some rules. The rule not only help us deep understanding the structureof flavonoid, but also serve as a guide in predicting maxmium absorptionwavelength of the molecules similar to them.