The molecular structures, spectral and thermodynamic properties of Dual Prenylated Flavonoids were calculated using the Density Functional Theory B3LYP method. Then, the polarized continuum models(PCM) of Tomasi were used to discuss solvent effects. The computational results showed that the lowest energy absorption wave length were 325.6 and 361.9 nm for 1R and 2 molecules in gas, and the solvents and polarity have few influence on the lowest energy absorption wave length. At 298 K and standard pressure, the thermodynamic properties ΔfHm of 1R and 2 molecules were 3455.51 and 3691.26 kJ/mol, respectively, and thermodynamic properties ΔfGm of 1R and 2 molecules were 4028.23 and 4282.98 kJ/mol, respectively, and Sm of 1R and 2 molecules were 834.90 and 834.97 J.mol-1.K-1, respectively.
