双异戊烯基黄酮分子的光谱和热力学性质研究

Studies on Spectra and Thermodynamic Properties of Dual Prenylated Flavonoids

摘要:

使用密度泛函理论B3LYP方法，对两种双异戊烯基黄酮1R和2分子的几何结构、光谱、热力学性质进行理论计算研究，并基于Tomasi极化统一场模型(PCM)讨论溶剂效应。结果显示，1R和2分子在气相中的最低能量吸收波长分别为325.6和361.9 nm，溶剂及其极性大小对1R和2分子的最低能量吸收波长影响很小。298 K标准压力下，1R和2分子的气态标准摩尔热力学性质ΔfHm 分别为3455.51和3691.26 kJ.mol-1，ΔfGm 分别为4028.23和4282.98 kJ.mol-1， Sm分别为834.90和834.97 J.mol-1.K-1。

Abstract:

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.